Trihydrate 1/1 salt between (R)-carnitine amide and (1R,3S)-camphoric acid

被引：3
|
作者：
DeSantis, P
Camalli, M
Spagna, R
Gallo, G
Giorgi, F
Tinti, MO
机构：
[1] CNR,IST STRUTTURIST CHIM G GIACOMELLO,AREA RIV MONTELIBRETTI,I-00185 ROME,ITALY
[2] SIGMA TAU PHARMACEUT CO,LAB RIC CHIM,POMEZIA,ITALY
来源：
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS | 1997年 / 53卷
关键词：
D O I：
10.1107/S0108270197007178
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The crystal structure of the trihydrate 1/1 salt between (R)-carnitine amide and (1R,3S)-camphoric acid, (R)-3-hydroxy-4-(trimethylammonio)butanamide (1R,3S)-1-carboxy-1,2,2-trimethyl-3-cyclopentanecarboxylate trihydrate, C7H17N2O2+. C10H15O4-. 3H(2)O, is characterized by alternating layers of camphoric acid and carnitine amide molecules, both connected by a network of hydrogen bonds involving water molecules. Molecular-mechanics calculations using periodic boundary conditions, with two different force fields (CVFF and AMBER) and a dielectric constant ranging between 1 and 10, indicate that such commercial packages are not fully suitable when different kinds of forces are involved.
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收藏
页码：1679 / 1682
页数：4
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