Hydrogen‐bonding and C—H⋯π interactions in ethyl 4‐acetyl‐5‐methyl‐3‐phenyl‐1H‐pyrrole‐2‐carboxylate monohydrate |
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Authors: | Manuela Ramos Silva Ana Matos Beja Susana H Lopes Jos Antnio Paixo Abílio J F N Sobral A M d'A Rocha Gonsalves |
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Institution: | Manuela Ramos Silva,Ana Matos Beja,Susana H. Lopes,José António Paixão,Abílio J. F. N. Sobral,A. M. d'A. Rocha Gonsalves |
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Abstract: | 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. |
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