A novel crystal form of metacetamol: the first example of a hydrated form
| Autor: | Sergey G. Arkhipov, Denis A. Rychkov, Elizaveta A. Fedorova, Elena V. Boldyreva, Colin R. Pulham, Alexey Yu. Fedorov, Viktoria M. Zemtsova, Vasily S. Minkov, Callum Boa |
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| Rok vydání: | 2019 |
| Předmět: |
010405 organic chemistry
Chemistry Hydrogen bond Crystal structure 010402 general chemistry Condensed Matter Physics Ring (chemistry) 01 natural sciences 0104 chemical sciences law.invention Inorganic Chemistry METACETAMOL Crystallography Group (periodic table) law Materials Chemistry Physical and Theoretical Chemistry Crystallization Hydrate Monoclinic crystal system |
| Zdroj: | Acta Crystallographica Section C Structural Chemistry. 75:1465-1470 |
| ISSN: | 2053-2296 |
| DOI: | 10.1107/s2053229619012981 |
| Popis: | We report the crystal structure and crystallization conditions of a first hydrated form of metacetamol (a hemihydrate), C8H9NO2·0.5H2O. It crystallizes from metacetamol-saturated 1:1 (v/v) water–ethanol solutions in a monoclinic structure (space group P21/n) and contains eight metacetamol and four water molecules per unit cell. The conformations of the molecules are the same as in polymorph II of metacetamol, which ensures the formation of hydrogen-bonded dimers and R 2 2(16) ring motifs in its crystal structure similar to those in polymorph II. Unlike in form II, however, these dimers in the hemihydrate are connected through water molecules into infinite hydrogen-bonded molecular chains. Different chains are linked to each other by metacetamol–water and metacetamol–metacetamol hydrogen bonds, the latter type being also present in polymorph I. The overall noncovalent network of the hemihydrate is well developed and several types of hydrogen bonds are responsible for its formation. |
| Databáze: | OpenAIRE |
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