The structure of （E）-N-[（E）-3-[（lR,2R）-2-（3,4-dibromo-phenyl）-l-fluro-cyclopropyl]- allylidene]-2-0-tolyl-acetamide （C21HIsONFBrz, Mr = 479.18） has been determined by X-ray single- crystal diffraction and th...The structure of （E）-N-[（E）-3-[（lR,2R）-2-（3,4-dibromo-phenyl）-l-fluro-cyclopropyl]- allylidene]-2-0-tolyl-acetamide （C21HIsONFBrz, Mr = 479.18） has been determined by X-ray single- crystal diffraction and theoretical calculations to establish the configuration, stereochemistry and a stable conformation of the molecule. The compound crystallizes in the monoclinic space group P21/c, a = 28.3452（10）, b = 4.9311（10）, c = 14.257（2） A, fl = 102.7654（10）, V = 1943.5（5） A3 and Z = 4. The structure has been refined to the final R = 0.05 for the observed structure factors with 1 〉 30（/）. Theoretical calculations in the ground state have been carried out for the compound studied using the Hartree-Fock （HF） and density functional theory （DFT） （B3LYP） with 6-31G（d,p） basis sets. The results show that the studied compound prefers the keto form. The compound involves intra- and intermolecular hydrogen bonding of C-H.-.O and C-H-..F types, which further stabilize the structure and display a trans configuration for the C=N and C=C double bonds. The calculated results show that the predicted geometry can well reproduce the structural parameters.展开更多
In this work,the structure of 4-((2R)-2-(3,4-dibromophenyl)-1-fluorocyclopropyl)-N-(o-tolyl)benzamide(DBFB)has been determined at room temperature using single-crystal X-ray diffraction data.The structure of the compo...In this work,the structure of 4-((2R)-2-(3,4-dibromophenyl)-1-fluorocyclopropyl)-N-(o-tolyl)benzamide(DBFB)has been determined at room temperature using single-crystal X-ray diffraction data.The structure of the compound was solved using 1464 observed reflections with I≥2σ(I).It crystallizes in monoclinic space group P21 with a=20.0820(10),b=10.2770(10),c=4.860(2)?,β=95.9600(10)°,V=997.6(4)?3,Z=2,Dc=1.675 g/m3,F(000)=500,Μr=503.18,μ=4.09 mm-1 and the final R=0.0639.The molecular packing of the title compound exhibits C–H???O and C–H???F hydrogen bonds forming a supramolecular network.Furthermore,conformational analysis has been performed in order to confirm the most stable conformer of the title compound.Geometrical parameters of the keto conformer in the ground state have been obtained using density functional theory(DFT)method with B3LYP/6-31G(d,p)level of theory.In general,a good agreement between the calculated and experimental results was observed.The normal modes of vibration,molecular boundary orbitals(HOMO and LUMO),reactivity descriptors,Mullikan atomic charges and molecular electrostatic potential for the title compound have been evaluated and discussed.展开更多
文摘The structure of （E）-N-[（E）-3-[（lR,2R）-2-（3,4-dibromo-phenyl）-l-fluro-cyclopropyl]- allylidene]-2-0-tolyl-acetamide （C21HIsONFBrz, Mr = 479.18） has been determined by X-ray single- crystal diffraction and theoretical calculations to establish the configuration, stereochemistry and a stable conformation of the molecule. The compound crystallizes in the monoclinic space group P21/c, a = 28.3452（10）, b = 4.9311（10）, c = 14.257（2） A, fl = 102.7654（10）, V = 1943.5（5） A3 and Z = 4. The structure has been refined to the final R = 0.05 for the observed structure factors with 1 〉 30（/）. Theoretical calculations in the ground state have been carried out for the compound studied using the Hartree-Fock （HF） and density functional theory （DFT） （B3LYP） with 6-31G（d,p） basis sets. The results show that the studied compound prefers the keto form. The compound involves intra- and intermolecular hydrogen bonding of C-H.-.O and C-H-..F types, which further stabilize the structure and display a trans configuration for the C=N and C=C double bonds. The calculated results show that the predicted geometry can well reproduce the structural parameters.
文摘In this work,the structure of 4-((2R)-2-(3,4-dibromophenyl)-1-fluorocyclopropyl)-N-(o-tolyl)benzamide(DBFB)has been determined at room temperature using single-crystal X-ray diffraction data.The structure of the compound was solved using 1464 observed reflections with I≥2σ(I).It crystallizes in monoclinic space group P21 with a=20.0820(10),b=10.2770(10),c=4.860(2)?,β=95.9600(10)°,V=997.6(4)?3,Z=2,Dc=1.675 g/m3,F(000)=500,Μr=503.18,μ=4.09 mm-1 and the final R=0.0639.The molecular packing of the title compound exhibits C–H???O and C–H???F hydrogen bonds forming a supramolecular network.Furthermore,conformational analysis has been performed in order to confirm the most stable conformer of the title compound.Geometrical parameters of the keto conformer in the ground state have been obtained using density functional theory(DFT)method with B3LYP/6-31G(d,p)level of theory.In general,a good agreement between the calculated and experimental results was observed.The normal modes of vibration,molecular boundary orbitals(HOMO and LUMO),reactivity descriptors,Mullikan atomic charges and molecular electrostatic potential for the title compound have been evaluated and discussed.
