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5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate refined using a multipolar atom model.

作者信息

Ejsmont Krzysztof, Boeglin Joel, Didierjean Claude, Guichard Gilles, Jelsch Christian

机构信息

Faculty of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland.

出版信息

Acta Crystallogr C. 2010 Jun;66(Pt 6):o292-4. doi: 10.1107/S0108270110016331. Epub 2010 May 12.

DOI:10.1107/S0108270110016331
PMID:20522948
Abstract

The crystal structure of the title compound, C(16)H(23)N(3)O(4).CH(3)CN, was refined using a multipolar atom model transferred from an experimental electron-density database. The refinement showed some improvement in crystallographic statistical indices compared with the independent atom model. The triazepane ring adopts a twist-boat conformation. In the crystal structure, the molecule forms intermolecular contacts with 14 different neighbours. There are two N-H...O and one C-H...O intermolecular hydrogen bond.

摘要

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