Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study

被引：4

作者：

Fedorov, Alexey Yu. ^{[1
,2
]}

Rychkov, Denis A. ^{[1
,2
]}

Losev, Evgeniy A. ^{[1
,3
]}

Drebushchak, Tatiana N. ^{[1
,2
]}

Boldyreva, Elena V. ^{[1
,3
]}

机构：

[1] Novosibirsk State Univ, Pirogova Str 2, Novosibirsk 630090, Russia

[2] Inst Solid State Chem & Mechanochem SB RAS, Kutateladze Str 18, Novosibirsk 630128, Russia

[3] Boreskov Inst Catalysis SB RAS, Lavrentiev Ave 5, Novosibirsk 630090, Russia

来源：

ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY | 2019年 / 75卷 / 05期

基金：

俄罗斯科学基金会;

关键词：

low temperature; cooling; intermolecular interactions; hydrogen bond; stacking; disorder; DFT calculations; crystal structure; polymorph; III AMMINE COMPLEXES; X-RAY-DIFFRACTION; CRYSTAL-STRUCTURE; SINGLE-CRYSTAL; HIGH-PRESSURE; VARIABLE-TEMPERATURE; PHASE-TRANSITION; HYDROGEN-BONDS; DISTORTION; TRANSFORMATION;

D O I：

10.1107/S2053229619005217

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present the results of an experimental and computational study of structural changes in two polymorphs of tolazamide {systematic name: 1-[(azepan-1-yl-amino)carbonyl]-4-methylbenzenesulfonamide}, C14H21N3O3S, on cooling to 100 K and reverse heating. No phase transitions occurred in this temperature range. The anisotropy of the thermal expansion was different for the two polymorphs and differed from that reported previously for the hydrostatic compression. The changes in different intermolecular contacts responsible for the strain anisotropy were analysed. Relative shortening of the contacts was related directly to their initial length and reversely to the steric density around them. Increasing steric density is likely to be the driving force for the conformational ordering of the azepane ring under compression.

引用

页码：598 / +

页数：77

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