N-乙酰苯甲酰胺、N-丙酰苯甲酰胺和N-丁酰苯甲酰胺的结构及酰亚胺氢键模式分析
Structures of N-acetylbenzamide, N-propionylbenzamide and N-butyrylbenzamide and analysis of imide hydrogen-bond patterns.
作者信息
Etter M C, Britton D, Reutzel S M
机构信息
Department of Chemistry, University of Minnesota, Minneapolis 55455.
出版信息
Acta Crystallogr C. 1991 Mar 15;47 ( Pt 3):556-61. doi: 10.1107/s0108270190006242.
N-Acetylbenzamide, C9H9NO2 (I) Mr = 163.18, orthorhombic, Pbca, a = 8.990 (2), b = 9.208 (3), c = 19.619 (3) A, V = 1624 (1) A3, Z = 8, Dx = 1.335 (1) g cm-3, lambda(Mo K alpha) = 0.710569 A, mu = 0.89 cm-1, F(000) = 688, T = 295 K, R = 0.031 for 865 observed reflections. N-Propionylbenzamide, C10H11NO2 (II), Mr = 177.20, monoclinic, P2(1)/c, a = 10.485 (2), b = 23.236 (4), c = 8.132 (2) A, beta = 108.43 (2) degrees, V = 1880 (1) A3, Z = 8, Dx = 1.252 (1) g cm-3, lambda(Mo K alpha) = 0.71069 A, mu = 0.82 cm-1, F(000) = 752, T = 297 K, R = 0.044 for 1407 observed reflections. N-Butyrylbenzamide, C11H13NO2 (III), Mr = 191.23, monoclinic, P2(1)/n, a = 8.270 (4), b = 12.600 (3), c = 10.459 (3) A, beta = 108.16 (3) degrees, V = 1040 (1) A3, Z = 4, Dx = 1.221 (1) g cm-3, lambda(Mo K alpha) = 0.71069 A, mu = 0.79 cm-1, F(000) = 408, T = 298 K, R = 0.038 for 1060 observed reflections. Compound (I) crystallizes in the Z,Z(trans-trans) conformation in chains linked by N-H...O hydrogen bonds. (I): N...O = 2.910 (2) A, NH...O = 170 (3) degrees. Compounds (II) and (III) crystallize in the E,Z(cis-trans) conformation and are linked by N-H...O hydrogen bonds forming eight-membered ring dimers. (II): N...O = 3.019 (4) A, NH...O = 167 (3) degrees and N...O = 2.982 (4) A, NH...O = 170 (3) degrees; (III): N...O = 2.990 (2) A, NH...O = 165 (2) degrees.
N-乙酰基苯甲酰胺，C9H9NO2（I），Mr = 163.18，正交晶系，Pbca空间群，a = 8.990（2），b = 9.208（3），c = 19.619（3）Å，V = 1624（1）ų，Z = 8，Dx = 1.335（1）g/cm³，λ（Mo Kα） = 0.710569 Å，μ = 0.89 cm⁻¹，F(000) = 688，T = 295 K，对于865个观测反射，R = 0.031。N-丙酰基苯甲酰胺，C10H11NO2（II），Mr = 177.20，单斜晶系，P2(1)/c空间群，a = 10.485（2），b = 23.236（4），c = 8.132（2）Å，β = 108.43（2）°，V = 1880（1）ų，Z = 8，Dx = 1.252（1）g/cm³，λ（Mo Kα） = 0.71069 Å，μ = 0.82 cm⁻¹，F(000) = 752，T = 297 K，对于1407个观测反射，R = 0.044。N-丁酰基苯甲酰胺，C11H13NO2（III），Mr = 191.23，单斜晶系，P2(1)/n空间群，a = 8.270（4），b = 12.600（3），c = 10.459（3）Å，β = 108.16（3）°，V = 1040（1）ų，Z = 4，Dx = 1.221（1）g/cm³，λ（Mo Kα） = 0.71069 Å，μ = 0.79 cm⁻¹，F(000) = 408，T = 298 K，对于1060个观测反射，R = 0.038。化合物（I）以Z，Z（反，反）构象结晶，通过N-H...O氢键连接成链。（I）：N...O = 2.910（2）Å，NH...O = 170（3）°。化合物（II）和（III）以E，Z（顺，反）构象结晶，并通过N-H...O氢键连接形成八元环二聚体。（II）：N...O = 3.019（4）Å，NH...O = 167（3）°以及N...O = 2.982（4）Å，NH...O = 170（3）°；（III）：N...O = 2.990（2）Å，NH...O = 165（2）°。
Zotero 插件