STRUCTURAL STUDIES ON COMPLEXES 2 - CRYSTAL MOLECULAR STRUCTURE OF A 1-1 CAFFEINE AND 5-CHLOROSALICYCLIC ACID COMPLEX

被引：52

作者：

SHEFTER, E

机构：

[1] Department of Pharmaceutics, School of Pharmacy, State University of New York at Buffalo, Buffalo, New York

来源：

JOURNAL OF PHARMACEUTICAL SCIENCES | 1968年 / 57卷 / 07期

基金：

美国国家科学基金会;

关键词：

Caffeine‐5‐chlorosalicylic acid complex; Complexes—structural studies; Crystal structure; Molecular structure;

D O I：

10.1002/jps.2600570715

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Crystals of a 1:1 complex of caffeine and 5‐chlorosalicylic acid are orthorhombic with space group P bcn. The unit cell parameters are a = 7.952 Å., b = 16.303 Å., and c = 25.491 Å. The structure was solved by a symbolic addition procedure. The positional and thermal parameters were refined by least squares to an R value of 0.077. The caffeine molecule shows significant deviations from planarity. The molecules are held together in the lattice by O—H…N and C—H…O intermolecular hydrogen bonds. Polarization bonding also seems to play a dominant role in the stacking of the molecules in the lattice. Copyright © 1968 Wiley‐Liss, Inc., A Wiley Company

引用

页码：1163 / &

共 30 条

[1] CRYSTAL AND MOLECULAR STRUCTURE OF 2-AMINO-3-METHYLBENZOIC ACID [J].