| Autor: |
Zemtsova VM; Novosibirsk State University, Pirogova str. 2, Novosibirsk 630090, Russian Federation., Fedorov AY; Novosibirsk State University, Pirogova str. 2, Novosibirsk 630090, Russian Federation., Fedorova EA; Boreskov Institute of Catalysis SB RAS, Lavrentiev Ave. 5, Novosibirsk 630090, Russian Federation., Boa C; The University of Edinburgh, School of Chemistry, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland., Arkhipov SG; Novosibirsk State University, Pirogova str. 2, Novosibirsk 630090, Russian Federation., Rychkov DA; Novosibirsk State University, Pirogova str. 2, Novosibirsk 630090, Russian Federation., Minkov VS; Max-Planck Institute for Chemistry, Hahn-Meitner-Weg 1, Mainz 55128, Germany., Pulham CR; The University of Edinburgh, School of Chemistry, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland., Boldyreva EV; Novosibirsk State University, Pirogova str. 2, Novosibirsk 630090, Russian Federation. |
| Abstrakt: |
We report the crystal structure and crystallization conditions of a first hydrated form of metacetamol (a hemihydrate), C 8 H 9 NO 2 ·0.5H 2 O. It crystallizes from metacetamol-saturated 1:1 (v/v) water-ethanol solutions in a monoclinic structure (space group P2 1 /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. |
