2-硒苄基-1-苯甲酸的晶体结构

Crystal structure of 2-selenobenzyl-1-benzoic acid.

作者信息

Ramos Federico Martínez, Soriano-García Manuel

机构信息

Departamento de Química Inorgánica, Escuela Nacional de Ciencias Biológicas, I.P.N. Prolongación Carpióy Plan de Ayala 11340, México D.F., México.

出版信息

Anal Sci. 2003 Sep;19(9):1349-50. doi: 10.2116/analsci.19.1349.

DOI:10.2116/analsci.19.1349

PMID:14516097

Abstract

C14H12O2Se is monoclinic, P2(1)/c. Unit-cell dimensions at 293 K are a = 8.1055(7), b = 5.8403(11), c = 26.0302(17)A, beta = 94.560(5) degrees, V = 1228.3(3)A3, Dx = 1.575 g/cm3, and Z = 4. The R value is 0.048 for 2144 observed reflections. The dihedral angle between the phenyl rings is 74.9(2)degrees. There is an intermolecular hydrogen bond between two symmetry related carboxyl groups with an O1-O2 distance of 2.668(6)A. The molecules in the crystal are packed at normal van der Waals distances.

摘要

C14H12O2Se为单斜晶系，空间群P2(1)/c。293K时的晶胞参数为：a = 8.1055(7)，b = 5.8403(11)，c = 26.0302(17)埃，β = 94.560(5)°，V = 1228.3(3)埃³，Dx = 1.575克/立方厘米，Z = 4。对2144个观测反射的R值为0.048。苯环之间的二面角为74.9(2)°。两个对称相关的羧基之间存在分子间氢键，O1 - O2距离为2.668(6)埃。晶体中的分子以正常的范德华距离堆积。