Refinement of ibuprofen at 100 K by single-crystal pulsed neutron diffraction

被引：98

作者：

Shankland, N

Wilson, CC

Florence, AJ

Cox, PJ

机构：

[1] RUTHERFORD APPLETON LAB,ISIS FACIL,DIDCOT OX11 0QX,OXON,ENGLAND

[2] ROBERT GORDON UNIV,SCH PHARM,ABERDEEN AB10 1FR,SCOTLAND

来源：

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS | 1997年 / 53卷

关键词：

D O I：

10.1107/S0108270197003193

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure of racemic ibuprofen [alpha-methyl-4-(2-methylpropyl)benzeneacetic acid], C13H18O2, has been refined using single-crystal pulsed neutron diffraction data collected at 100 K. Accurate positional and anisotropic displacement (vibration) parameters have been determined for all 33 atoms and the hydrogen-bond geometry of the dimeric crystal-packing motif is well defined.

引用

页码：951 / 954

页数：4

共 12 条

[1]

Allen F.H., 1993, CHEM AUTOMAT NEWS, V8, P31

[2]

ALLEN FH, 1993, CHEM DESIGN AUTOMATI, V8, P1

[3] EXTINCTION WITHIN LIMIT OF VALIDITY OF DARWIN TRANSFER EQUATIONS .1. GENERAL FORMALISMS FOR PRIMARY AND SECONDARY EXTINCTION AND THEIR APPLICATION TO SPHERICAL CRYSTALS [J].