The crystal structure of 3-methyluracil from X-ray powder diffraction data

被引：31
|
作者：
Portalone, G
Ballirano, P
Maras, A
机构：
[1] Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy
[2] Univ Roma La Sapienza, Dipartimento Sci Terra, I-00185 Rome, Italy
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2002年 / 608卷 / 01期
关键词：
X-ray powder diffraction; nucleobases; hydrogen bonding;
D O I：
10.1016/S0022-2860(01)00929-2
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The crystal structure of 3-methyluracil has been determined ab initio by conventional monochromatic X-ray powder diffraction data. The crystal data are: orthorombic, a = 6.6294(1), b = 13.1816(3), c = 6.53938(9) (Angstrom), V = 571.45(Angstrom(3)) space group Pbnm, Z = 8. The structure was solved by direct methods and the final Rietveld refinement converged to RP = 0.0398, R-wp = 0.0528, R-Bragg = 0.0294. The crystal structure exhibits endless chains of planar molecules, connected via head-to-tail N-H...O hydrogen bonds. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：35 / 39
页数：5
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