The crystal structure of the title compound ((C 6H 5CONC 6H 4S) 2, M r =229) has been determined by X ray diffraction analysis. The crystal belongs to triclinic space group P 1 with cell parameters: a=...The crystal structure of the title compound ((C 6H 5CONC 6H 4S) 2, M r =229) has been determined by X ray diffraction analysis. The crystal belongs to triclinic space group P 1 with cell parameters: a=7.957(4), b=11.570(7), c=12 335(6), α=76.68(4), β=81.48(4), γ=87.26(4)°, V=1092.9 3, Z=2, D c =1 39g/cm 3, F(000)=476, μ (Mo Kα )=2.7mm -1 . The final R factor is 0.0373 for 3764 observed reflections. The result of X ray diffraction analysis indicates that all of these single bond lengths are obviously shorter than that of standard single bond. Those atoms might take part in a conjugate system. The electrons for sp 3 hybridized S(1) and S(2) move toward two sides and the densities of electronic cloud among them are reduced and can be easily broken. The obtained results can explain the reaction mechanism of the title compound.展开更多
The new title compound 4-chloro-N-（2-（2-nitrophenyl）acetoxy）-N-（m-tolyl）benza- mide （C：2HI7C1N2Os, Mr = 424.82） has been synthesized via the reaction of 4-chloro-N-hydroxy-N- （m-tolyl）benzamide with 2-（2-n...The new title compound 4-chloro-N-（2-（2-nitrophenyl）acetoxy）-N-（m-tolyl）benza- mide （C：2HI7C1N2Os, Mr = 424.82） has been synthesized via the reaction of 4-chloro-N-hydroxy-N- （m-tolyl）benzamide with 2-（2-nitrophenyl）acetyl chloride. The structure of the product was confirmed by 1H NMR, 13C NMR, IR, HRMS （ESI） and single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic system, space group P21/c with a = 13.0269（10）, b =6.7251（6）, c = 23.9313（16） A, β = 99.931（6）°, V = 2065.1（3） A3, Z = 4, Dc = 1.366 g/cm3, F（000） = 880,μ = 0.221 mm-1, the final R = 0.0600 and wR = 0.1754 for 1981 observed reflections （I〉 20（/））. X-ray analysis indicates that the chloro-phenyl ring （C（10）℃（15）） and the methyl-substituted benzene ring （C（16）℃（21）） are not coplanar with the nitro-substituted benzene ring （C（1）--C（6））, with the dihedral angle to be 70.78° and 63.72°, respectively. Hydrogen bonds C（2）-H（2）...O（2） and C（7）-H（7B）...O（5） are observed.展开更多
The crystal structure of the potential active N-[2-(6-Methoxy-2-oxo-2H-chromen-4-yl)-benzofuran-3-yl]-benzamide (C25H17NO5) (I) has been determined from single crystal X-ray diffraction data. The title compound crysta...The crystal structure of the potential active N-[2-(6-Methoxy-2-oxo-2H-chromen-4-yl)-benzofuran-3-yl]-benzamide (C25H17NO5) (I) has been determined from single crystal X-ray diffraction data. The title compound crystallizes in the monoclinic space group P 21/n, with a = 12.0551(11), b = 9.7853(8), c = 16.6517(16) , β = 90.092(4)o, V = 1964.28(3) 3, Dcalc = 1.391 Mg/m3, Z = 4. In the structure, intermolecular H-bonds lead to the formation of a centrosymmetric dimer of the molecule. There is an intramolecular C7—H7…N1 hydrogen bond forming a closed seven membered ring. There are also intramolecular π-π interactions presented between the 3,6-Dihydro-2H-pyran ring of the chromen moiety [Cg2…Cg2 distance = 3.5812(13) ]. The packing structure is stabilized by these C—H…N, N—H…O hydrogen bonds, C—H… π and π…π interactions.展开更多
文摘The crystal structure of the title compound ((C 6H 5CONC 6H 4S) 2, M r =229) has been determined by X ray diffraction analysis. The crystal belongs to triclinic space group P 1 with cell parameters: a=7.957(4), b=11.570(7), c=12 335(6), α=76.68(4), β=81.48(4), γ=87.26(4)°, V=1092.9 3, Z=2, D c =1 39g/cm 3, F(000)=476, μ (Mo Kα )=2.7mm -1 . The final R factor is 0.0373 for 3764 observed reflections. The result of X ray diffraction analysis indicates that all of these single bond lengths are obviously shorter than that of standard single bond. Those atoms might take part in a conjugate system. The electrons for sp 3 hybridized S(1) and S(2) move toward two sides and the densities of electronic cloud among them are reduced and can be easily broken. The obtained results can explain the reaction mechanism of the title compound.
基金Supported by the Fundamental Research Funds for the Central Universities(lzujbky-2010-137)Lanzhou Science and Technology Bureau Program Funds(2012-2-90)
文摘The new title compound 4-chloro-N-（2-（2-nitrophenyl）acetoxy）-N-（m-tolyl）benza- mide （C：2HI7C1N2Os, Mr = 424.82） has been synthesized via the reaction of 4-chloro-N-hydroxy-N- （m-tolyl）benzamide with 2-（2-nitrophenyl）acetyl chloride. The structure of the product was confirmed by 1H NMR, 13C NMR, IR, HRMS （ESI） and single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic system, space group P21/c with a = 13.0269（10）, b =6.7251（6）, c = 23.9313（16） A, β = 99.931（6）°, V = 2065.1（3） A3, Z = 4, Dc = 1.366 g/cm3, F（000） = 880,μ = 0.221 mm-1, the final R = 0.0600 and wR = 0.1754 for 1981 observed reflections （I〉 20（/））. X-ray analysis indicates that the chloro-phenyl ring （C（10）℃（15）） and the methyl-substituted benzene ring （C（16）℃（21）） are not coplanar with the nitro-substituted benzene ring （C（1）--C（6））, with the dihedral angle to be 70.78° and 63.72°, respectively. Hydrogen bonds C（2）-H（2）...O（2） and C（7）-H（7B）...O（5） are observed.
文摘The crystal structure of the potential active N-[2-(6-Methoxy-2-oxo-2H-chromen-4-yl)-benzofuran-3-yl]-benzamide (C25H17NO5) (I) has been determined from single crystal X-ray diffraction data. The title compound crystallizes in the monoclinic space group P 21/n, with a = 12.0551(11), b = 9.7853(8), c = 16.6517(16) , β = 90.092(4)o, V = 1964.28(3) 3, Dcalc = 1.391 Mg/m3, Z = 4. In the structure, intermolecular H-bonds lead to the formation of a centrosymmetric dimer of the molecule. There is an intramolecular C7—H7…N1 hydrogen bond forming a closed seven membered ring. There are also intramolecular π-π interactions presented between the 3,6-Dihydro-2H-pyran ring of the chromen moiety [Cg2…Cg2 distance = 3.5812(13) ]. The packing structure is stabilized by these C—H…N, N—H…O hydrogen bonds, C—H… π and π…π interactions.
