首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Hydrogen‐bonding and C—H⋯π interactions in ethyl 4‐acetyl‐5‐methyl‐3‐phenyl‐1H‐pyrrole‐2‐carboxylate monohydrate
Authors:Manuela Ramos Silva  Ana Matos Beja  Susana H Lopes  Jos Antnio Paixo  Abílio J F N Sobral  A M d'A Rocha Gonsalves
Institution:Manuela Ramos Silva,Ana Matos Beja,Susana H. Lopes,José António Paixão,Abílio J. F. N. Sobral,A. M. d'A. Rocha Gonsalves
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.
Keywords:
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号