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

Ejsmont Krzysztof | Zendy; Boeglin Joel | Zendy; Didierjean Claude | Zendy; Guichard Gilles | Zendy; Jelsch Christian | Zendy

Open Access

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

Author(s) -

Ejsmont Krzysztof,

Boeglin Joel,

Didierjean Claude,

Guichard Gilles,

Jelsch Christian

Publication year - 2010

Publication title -

acta crystallographica section c

Language(s) - English

Resource type - Journals

eISSN - 1600-5759

pISSN - 0108-2701

DOI - 10.1107/s0108270110016331

Subject(s) - chemistry , isopropyl , crystal structure , ring (chemistry) , acetonitrile , atom (system on chip) , hydrogen bond , crystallography , electron density , hydrogen atom , molecule , crystal (programming language) , stereochemistry , computational chemistry , electron , medicinal chemistry , group (periodic table) , physics , organic chemistry , quantum mechanics , computer science , embedded system , programming language

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.

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