ABSTRACT Ethyl 3,9-dimethyl-7-phenyl-6It-dibenzo[b,d]pyran-6-one-8-carboxylate （C24H20O4, Mr = 372.40） has been synthesized and its structure was determined by ^1H and ^1C NMR, ESI-MS, elemental analysis, and X-ray ...ABSTRACT Ethyl 3,9-dimethyl-7-phenyl-6It-dibenzo[b,d]pyran-6-one-8-carboxylate （C24H20O4, Mr = 372.40） has been synthesized and its structure was determined by ^1H and ^1C NMR, ESI-MS, elemental analysis, and X-ray single-crystal diffraction. The crystal belongs to the monoclinic system, space group P21/n, with a = 8.3674（11）, b = 10.6683（14）, c = 11.3817（15） A, a = 95.596（2）, β = 109.866（2）, γ = 94.495（2）°, V= 944.2（2）A^3, Z= 2, Dc = 1.310 g/cm3, μ= 0.089 mm^-1, F（000） = 392, R = 0.0482 and wR = 0.1281 for 2916 observed reflections with I 〉 2σ（I）. In the crystal structure, the fused tricyclic nucleus of the title compound is not fully coplanar. Analysis of the crystal packing indicates aromatic π-π stacking interactions occurring between the fused tricyclic aromatic rings of neighboring molecules in which a maximum overlap of the x-electron systems was achieved. Fluorescence and thermal studies indicate that compound 3 has good optical properties and thermal stability.展开更多
Ethyl 3,9-dihydroxy-9-methyl-7-phenyl-7,8,10-trihydro-6H-dibenzo[b,d]pyran-6-one-8-carboxylate（C（23）H（22）O6,Mr = 394.42） has been synthesized and its structure was determined by ~1H and ^（13）C NMR,ESI-MS,eleme...Ethyl 3,9-dihydroxy-9-methyl-7-phenyl-7,8,10-trihydro-6H-dibenzo[b,d]pyran-6-one-8-carboxylate（C（23）H（22）O6,Mr = 394.42） has been synthesized and its structure was determined by ~1H and ^（13）C NMR,ESI-MS,elemental analysis,and X-ray single-crystal diffraction.The crystal belongs to the triclinic system,space group P1,with a = 8.8220（17）,b = 9.881（2）,c = 12.157（2） A,α= 90.488（3）,β= 102.664（4）,γ= 98.799（3）°,V= 1020.8（3） A^3,Z= 2,Dc = 1.342 g/cm^3,μ= 0.099mm^（-1）,F（000） = 436,R = 0.0615 and wR = 0.2501 for 2592 observed reflections with（I2σ（I））.In the crystal structure,the coumarin ring system is planar and the 3：4 fused cyclohexane ring adopts distorted half-chair conformation.Rich hydrogen bonding interactions are formed between compound 2 and lattice water molecules.These interactions assemble molecules of 2 into 2D layered networks in an AB stacking sequence.Its in vitro antiproliferative activities against three human cancer cell lines were evaluated by MTT assay.展开更多
The crystal structure of the title compound, diethyl 4,5-di（thienyl）-3,6-bis（trime- thylsilyl）phthalate （C26H3404S2Si2, Mr = 530.83）, has been determined by single-crystal X-ray diffraction. The crystal belongs ...The crystal structure of the title compound, diethyl 4,5-di（thienyl）-3,6-bis（trime- thylsilyl）phthalate （C26H3404S2Si2, Mr = 530.83）, has been determined by single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group Pccn with a = 43.008（5）, b = 10.9000（12）, c = 11.9357（14） A, V= 5595.3（11） A3, Z = 8, F（000） = 2256, Dc= 1.260 mg/m3, p = 0.305 mm-1, T = 113（2） K, S = 1.090, R = 0.0413 and wR = 0.0969 for 5952 observed reflections with 1 〉 2o（/）. The benzene ring system is planar and makes dihedral angles of 63.7（2） and 72.5（4） with the two thienyl rings A （C（23）-C（26）, S（2）） and B （C（19）-C（22）, S（1））, respectively. The UV-vis absorption and fluorescence of the title compound were discussed. The molecular structure of the title compound has been optimized using DFT method at the B3LYP/6-31G（d） level. The computational results showed that the optimized geometer parameters are consistent well with the experiment data. The vertical ionization potential, vertical electron affinity and frontier orbitals were also discussed.展开更多
In this study,on the basis of absolute first-arrival times of 84756 P-and S-waves from 6085 earthquakes recorded at 56 fixed stations in Yibin and surrounding areas in China from January 2009 to January 2019,focal par...In this study,on the basis of absolute first-arrival times of 84756 P-and S-waves from 6085 earthquakes recorded at 56 fixed stations in Yibin and surrounding areas in China from January 2009 to January 2019,focal parameters and three-dimensional(3 D)body-wave high-resolution velocity structures at depths of 0–30 km were retrieved by double-difference tomography.Results show that there is a good correspondence between the spatial distribution of the relocated earthquakes and velocity structures,which were concentrated mainly in the high-velocity-anomaly region or edge of high-velocity region.Velocity structure of P-and S-waves in the Yibin area clearly shows lateral inhomogeneity.The distribution characteristics of the P-and S-waves near the surface are closely related to the geomorphology and geologic structure.The low-velocity anomaly appears at the depth of 15–25 km,which is affected by the lower crust current.The Junlian–Gongxian and Gongxian–Changning earthquake areas,which are the two most earthquake-prone areas in the Yibin region,clearly differ in earthquake distribution and tectonic characteristics.We analyzed the structural characteristics of the Junlian–Gongxian and Gongxian–Changning earthquake areas on the basis of the 3 D bodywave velocity structures in the Yibin region.We found that although most seismicity in the Yibin area is caused by fluid injection,the spatial position of seismicity is controlled by the velocity structures of the middle and upper crust and local geologic structure.Fine-scale 3 D velocity structures in the Yibin area provide important local reference information for further understanding the crustal medium,seismogenic structure,and seismicity.展开更多
1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide（1） and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxid...1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide（1） and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide（2） were synthesized, and characterized by spectroscopic techniques; 1H-NMR and infrared（IR） spectroscopy. Crystals of 1 and 2 were grown by slow evaporation of methanol and ethyl acetate, respectively and their crystal structures were investigated by single-crystal X-ray diffraction analysis. Geometric properties were calculated by the B3 LYP method of density functional theory（DFT） at the 6-31G＋（d） basis set to compare with the experimental data. Simulated properties were found in strong agreement with the experimental ones. Intermolecular forces have also been modeled in order to investigate the strength of packing and strong hydrogen bonding was observed in both compounds 1 and 2. Electronic properties such as Ionization Potential（IP）, Electron Affinities（EA） and coefficients of the highest occupied molecular orbital（HOMO） and the lowest unoccupied molecular orbital（LUMO） of com- pounds 1 and 2 were simulated for the first time.展开更多
The title compounds, 2-（3,3＇-bithiophen-2,2＇-yl）dibenzothiazole （BTDB） and 2-（dithieno[2,3-b：3＇,2＇-d]thiophen-2,5-yl）dibenzothiazole （DTTDB）, have been synthesized and characterized by FT-IR, NMR, MS, HRM...The title compounds, 2-（3,3＇-bithiophen-2,2＇-yl）dibenzothiazole （BTDB） and 2-（dithieno[2,3-b：3＇,2＇-d]thiophen-2,5-yl）dibenzothiazole （DTTDB）, have been synthesized and characterized by FT-IR, NMR, MS, HRMS and X-ray single-crystal diffraction. The crystal of BTDB crystallizes in triclinic, space group P1 with a = 9.2207（17）, b = 10.453（2）, c = 10.969（2） A, V= 981.2（3） A3 and Z = 2. Crystal data of DTTDB： orthorhombic system, space group Pbcn with a = 4.5290（8）, b = 13.576（3）, c = 32.033（6） A, V= 1969.6（6） A3 and Z = 4.展开更多
The physical objective of solving for eigen-modes of a 1D quasiperiodic structure in photonics has been achieved. This was achieved thru considering this structure as a 1D projection or cut of a 2D periodic structure....The physical objective of solving for eigen-modes of a 1D quasiperiodic structure in photonics has been achieved. This was achieved thru considering this structure as a 1D projection or cut of a 2D periodic structure. And the problem is solved in a manner similar to 2D periodic photonic structures. A mechanical analogy (quasiperiodic orbits) helps to bring conceptual clarity.展开更多
The title compound 2-benzylamino-6-methyl-3-cyano-8-phenyl-5H-bispyrazolo[3,4-d,3＇,2＇-b]pyrimidine crystallizes in orthorhombic, space group Pbca with a = 17.945（7）, b =10.862（4）, c = 19.481（7） A°, β = 9...The title compound 2-benzylamino-6-methyl-3-cyano-8-phenyl-5H-bispyrazolo[3,4-d,3＇,2＇-b]pyrimidine crystallizes in orthorhombic, space group Pbca with a = 17.945（7）, b =10.862（4）, c = 19.481（7） A°, β = 90°, Z = 8, V = 1151.8（4） A°^3, Mr = 379.43, Dx = 1.327 g/cm^3,μ（MoKa） = 0.084 mm^-1, F（000） = 1584, the final R = 0.0513 and wR = 0.1128 for 2608 observed reflections （I 〉 2σ（I））. X-ray analysis reveals that the tricyclic portion of the molecule is effectively planar. In addition, there exist three intermolecular hydrogen bonds.展开更多
The structure of chiral N-ethyl-N-(2,3,4,6-tetra-O-acetyl-b-D-glycosyl)-thio- carbamide was determined by X-ray diffraction method. It crystallizes in the monoclinic system, space group P21 with a = 7.6560(15), b = 10...The structure of chiral N-ethyl-N-(2,3,4,6-tetra-O-acetyl-b-D-glycosyl)-thio- carbamide was determined by X-ray diffraction method. It crystallizes in the monoclinic system, space group P21 with a = 7.6560(15), b = 10.311(2), c =14.181(3) ? b =100.88(3), C17H26N2O9S, Mr = 434.46, V = 1099.3(4) ?, Z = 2, Dc = 1.312 g/cm3, F(000) = 460, m = 0.196 mm-1, R = 0.0704 and wR = 0.1655. The total independent reflections were 5098, of which 1875 were observed with I ≥2s(I). The hexopyranosyl ring adopts a chair conformation. All the ring substituents are in the equatorial positions. The acetoxylmethyl group is in the gauche-gauche conformation. The S atom is in synperiplanar conformation, while the NCNC linkage is antiperiplanar. X-ray analysis shows that the absolute configuration of the chiral carbon atom at C(1) was proved to be b-form. The 1H NMR spectra and IR are in good agreement with the result of crystallography analysis. The NH…O intermolecular hydrogen bonds link the molecules into infinite chains connected by CH…O interactions.展开更多
基金supported by grants from the Provincial Key Project of Natural Science Research for Colleges and Universities of Anhui Province(No.20130911160)the Doctoral Foundation of Anhui University of Science and Technology(No.11117)
文摘ABSTRACT Ethyl 3,9-dimethyl-7-phenyl-6It-dibenzo[b,d]pyran-6-one-8-carboxylate （C24H20O4, Mr = 372.40） has been synthesized and its structure was determined by ^1H and ^1C NMR, ESI-MS, elemental analysis, and X-ray single-crystal diffraction. The crystal belongs to the monoclinic system, space group P21/n, with a = 8.3674（11）, b = 10.6683（14）, c = 11.3817（15） A, a = 95.596（2）, β = 109.866（2）, γ = 94.495（2）°, V= 944.2（2）A^3, Z= 2, Dc = 1.310 g/cm3, μ= 0.089 mm^-1, F（000） = 392, R = 0.0482 and wR = 0.1281 for 2916 observed reflections with I 〉 2σ（I）. In the crystal structure, the fused tricyclic nucleus of the title compound is not fully coplanar. Analysis of the crystal packing indicates aromatic π-π stacking interactions occurring between the fused tricyclic aromatic rings of neighboring molecules in which a maximum overlap of the x-electron systems was achieved. Fluorescence and thermal studies indicate that compound 3 has good optical properties and thermal stability.
基金the financial support from the Natural Science Foundation of Jiangsu University of Technologythe Provincial Key Project of Natural Science Research for Colleges and Universities of Anhui Province(KJ2014A062)
文摘Ethyl 3,9-dihydroxy-9-methyl-7-phenyl-7,8,10-trihydro-6H-dibenzo[b,d]pyran-6-one-8-carboxylate（C（23）H（22）O6,Mr = 394.42） has been synthesized and its structure was determined by ~1H and ^（13）C NMR,ESI-MS,elemental analysis,and X-ray single-crystal diffraction.The crystal belongs to the triclinic system,space group P1,with a = 8.8220（17）,b = 9.881（2）,c = 12.157（2） A,α= 90.488（3）,β= 102.664（4）,γ= 98.799（3）°,V= 1020.8（3） A^3,Z= 2,Dc = 1.342 g/cm^3,μ= 0.099mm^（-1）,F（000） = 436,R = 0.0615 and wR = 0.2501 for 2592 observed reflections with（I2σ（I））.In the crystal structure,the coumarin ring system is planar and the 3：4 fused cyclohexane ring adopts distorted half-chair conformation.Rich hydrogen bonding interactions are formed between compound 2 and lattice water molecules.These interactions assemble molecules of 2 into 2D layered networks in an AB stacking sequence.Its in vitro antiproliferative activities against three human cancer cell lines were evaluated by MTT assay.
基金supported by the National Natural Science Foundation of China(No.21102099)
文摘The crystal structure of the title compound, diethyl 4,5-di（thienyl）-3,6-bis（trime- thylsilyl）phthalate （C26H3404S2Si2, Mr = 530.83）, has been determined by single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group Pccn with a = 43.008（5）, b = 10.9000（12）, c = 11.9357（14） A, V= 5595.3（11） A3, Z = 8, F（000） = 2256, Dc= 1.260 mg/m3, p = 0.305 mm-1, T = 113（2） K, S = 1.090, R = 0.0413 and wR = 0.0969 for 5952 observed reflections with 1 〉 2o（/）. The benzene ring system is planar and makes dihedral angles of 63.7（2） and 72.5（4） with the two thienyl rings A （C（23）-C（26）, S（2）） and B （C（19）-C（22）, S（1））, respectively. The UV-vis absorption and fluorescence of the title compound were discussed. The molecular structure of the title compound has been optimized using DFT method at the B3LYP/6-31G（d） level. The computational results showed that the optimized geometer parameters are consistent well with the experiment data. The vertical ionization potential, vertical electron affinity and frontier orbitals were also discussed.
基金supported by the Research Project of Tianjin Earthquake Agency(No.yb201901)Seismic Regime Tracking Project of CEA(No.2019010127)Combination Project with Monitoring,Prediction and Scientific Research of Earthquake Technology,CEA(No.3JH-201901006)
文摘In this study,on the basis of absolute first-arrival times of 84756 P-and S-waves from 6085 earthquakes recorded at 56 fixed stations in Yibin and surrounding areas in China from January 2009 to January 2019,focal parameters and three-dimensional(3 D)body-wave high-resolution velocity structures at depths of 0–30 km were retrieved by double-difference tomography.Results show that there is a good correspondence between the spatial distribution of the relocated earthquakes and velocity structures,which were concentrated mainly in the high-velocity-anomaly region or edge of high-velocity region.Velocity structure of P-and S-waves in the Yibin area clearly shows lateral inhomogeneity.The distribution characteristics of the P-and S-waves near the surface are closely related to the geomorphology and geologic structure.The low-velocity anomaly appears at the depth of 15–25 km,which is affected by the lower crust current.The Junlian–Gongxian and Gongxian–Changning earthquake areas,which are the two most earthquake-prone areas in the Yibin region,clearly differ in earthquake distribution and tectonic characteristics.We analyzed the structural characteristics of the Junlian–Gongxian and Gongxian–Changning earthquake areas on the basis of the 3 D bodywave velocity structures in the Yibin region.We found that although most seismicity in the Yibin area is caused by fluid injection,the spatial position of seismicity is controlled by the velocity structures of the middle and upper crust and local geologic structure.Fine-scale 3 D velocity structures in the Yibin area provide important local reference information for further understanding the crustal medium,seismogenic structure,and seismicity.
基金funded by the Saudi Basic Industries Corporation(SABIC) and the Deanship of Scientific Research(DSR),King Abdulaziz University,Jeddah,under grant no.(MS/15/396/1434)
文摘1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide（1） and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide（2） were synthesized, and characterized by spectroscopic techniques; 1H-NMR and infrared（IR） spectroscopy. Crystals of 1 and 2 were grown by slow evaporation of methanol and ethyl acetate, respectively and their crystal structures were investigated by single-crystal X-ray diffraction analysis. Geometric properties were calculated by the B3 LYP method of density functional theory（DFT） at the 6-31G＋（d） basis set to compare with the experimental data. Simulated properties were found in strong agreement with the experimental ones. Intermolecular forces have also been modeled in order to investigate the strength of packing and strong hydrogen bonding was observed in both compounds 1 and 2. Electronic properties such as Ionization Potential（IP）, Electron Affinities（EA） and coefficients of the highest occupied molecular orbital（HOMO） and the lowest unoccupied molecular orbital（LUMO） of com- pounds 1 and 2 were simulated for the first time.
基金supported by the National Natural Science Foundation of China (20972041)Program for Innovation Scientists and Technicians Troop Construction Projects of Henan Province (104100510011)the Program of Henan University (SBGJ090506)
文摘The title compounds, 2-（3,3＇-bithiophen-2,2＇-yl）dibenzothiazole （BTDB） and 2-（dithieno[2,3-b：3＇,2＇-d]thiophen-2,5-yl）dibenzothiazole （DTTDB）, have been synthesized and characterized by FT-IR, NMR, MS, HRMS and X-ray single-crystal diffraction. The crystal of BTDB crystallizes in triclinic, space group P1 with a = 9.2207（17）, b = 10.453（2）, c = 10.969（2） A, V= 981.2（3） A3 and Z = 2. Crystal data of DTTDB： orthorhombic system, space group Pbcn with a = 4.5290（8）, b = 13.576（3）, c = 32.033（6） A, V= 1969.6（6） A3 and Z = 4.
文摘The physical objective of solving for eigen-modes of a 1D quasiperiodic structure in photonics has been achieved. This was achieved thru considering this structure as a 1D projection or cut of a 2D periodic structure. And the problem is solved in a manner similar to 2D periodic photonic structures. A mechanical analogy (quasiperiodic orbits) helps to bring conceptual clarity.
文摘The title compound 2-benzylamino-6-methyl-3-cyano-8-phenyl-5H-bispyrazolo[3,4-d,3＇,2＇-b]pyrimidine crystallizes in orthorhombic, space group Pbca with a = 17.945（7）, b =10.862（4）, c = 19.481（7） A°, β = 90°, Z = 8, V = 1151.8（4） A°^3, Mr = 379.43, Dx = 1.327 g/cm^3,μ（MoKa） = 0.084 mm^-1, F（000） = 1584, the final R = 0.0513 and wR = 0.1128 for 2608 observed reflections （I 〉 2σ（I））. X-ray analysis reveals that the tricyclic portion of the molecule is effectively planar. In addition, there exist three intermolecular hydrogen bonds.
基金The authors would like to thank the Educational Administration Key Project of Shandong province+8 种基金 (No. J01C05) the Outstanding Adult-young Scientific Research Encouraging Foundation of Shandong
文摘The structure of chiral N-ethyl-N-(2,3,4,6-tetra-O-acetyl-b-D-glycosyl)-thio- carbamide was determined by X-ray diffraction method. It crystallizes in the monoclinic system, space group P21 with a = 7.6560(15), b = 10.311(2), c =14.181(3) ? b =100.88(3), C17H26N2O9S, Mr = 434.46, V = 1099.3(4) ?, Z = 2, Dc = 1.312 g/cm3, F(000) = 460, m = 0.196 mm-1, R = 0.0704 and wR = 0.1655. The total independent reflections were 5098, of which 1875 were observed with I ≥2s(I). The hexopyranosyl ring adopts a chair conformation. All the ring substituents are in the equatorial positions. The acetoxylmethyl group is in the gauche-gauche conformation. The S atom is in synperiplanar conformation, while the NCNC linkage is antiperiplanar. X-ray analysis shows that the absolute configuration of the chiral carbon atom at C(1) was proved to be b-form. The 1H NMR spectra and IR are in good agreement with the result of crystallography analysis. The NH…O intermolecular hydrogen bonds link the molecules into infinite chains connected by CH…O interactions.
