Hydrogen-bonding and C-H⋯π interactions in ethyl 4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate monohydrate

In the title compound, C16H17NO3·H2O, the pyrrole ring is distorted slightly from ideal C2v symmetry. Three strong hydrogen bonds link the substituted pyrrole and water mol­ecules to form infinite chains, in which the hydrogen bonds form rings and chain patterns. Two intermolecular C—H⋯π interaction...

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Bibliographic Details
Published in:Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2002-11, Vol.58 (11), p.o685-o687
Main Authors: Ramos Silva, Manuela, Matos Beja, Ana, Lopes, Susana H., Paixão, José António, Sobral, Abílio J. F. N., Rocha Gonsalves, A. M. d'A.
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Heterocyclic compounds
Organic compounds
Physics
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary:In the title compound, C16H17NO3·H2O, the pyrrole ring is distorted slightly from ideal C2v symmetry. Three strong hydrogen bonds link the substituted pyrrole and water mol­ecules to form infinite chains, in which the hydrogen bonds form rings and chain patterns. Two intermolecular C—H⋯π interactions maintain the internal cohesion between these chains. The molecular structure differs slightly from that of the isolated mol­ecule calculated by ab initio quantum‐mechanical calculations. In the latter model, the non‐H substituent atoms share the plane of the pyrrole ring, except for the phenyl group, which lies almost perpendicular to this plane.
ISSN:0108-2701
1600-5759
DOI:10.1107/S0108270102018255