3,4,5-Triacetoxybenzoic acid hemihydrate
✍ Scribed by Li, Zhen-Huan ;Guo, Ming-Lin
- Publisher
- International Union of Crystallography
- Year
- 2007
- Tongue
- English
- Weight
- 226 KB
- Volume
- 63
- Category
- Article
- ISSN
- 1600-5368
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✦ Synopsis
The title compound, C~13~H~12~O~8~·0.5H~2~O, has two molecules of 3,4,5-triacetoxybenzoic acid and one of water in the asymmetric unit. These are linked by intermolecular hydrogen bonds to form a larger unit, which is composed of four molecules of the acid and two molecules of water.
📜 SIMILAR VOLUMES
The geometry of the title compound, C 5 H 7 NOS 2 Á0.5H 2 O, is characterized by a planar N,S-heterocyclic core that is distorted from a regular pentagon. Solvent water participates in non-chelated hydrogen bonds and acts as a twofold donor (O-HÁ Á ÁS C) and a twofold acceptor [OÁ Á ÁH-O(-N)].
Single-crystal X-ray study T = 293 K Mean '(C±C) = 0.005 A Ê R factor = 0.041 wR factor = 0.134 Data-to-parameter ratio = 9.3 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.