Crystal structure and Hirshfeld surface analysis of 3-(3-hydroxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en1-one hemihydrate

被引：0
|
作者：
Ismail, Ahmad Zaidi [1 ,2 ]
Gunasekharan, Mohanapriya [2 ]
Karunakaran, Thiruventhan [3 ]
Faudzi, Siti Munirah Mohd [2 ,4 ]
机构：
[1] Univ Auckland, Sch Chem Sci, Private Bag 92019, Auckland, New Zealand
[2] Univ Putra Malaysia, Fac Sci, Dept Chem, Serdang 43400, Selangor, Malaysia
[3] Univ Sains Malaysia, Ctr Drug Res, Usm 11800, Pulau Pinang, Malaysia
[4] Univ Putra Malaysia, Inst Biosci, Nat Med & Prod Res Lab, Serdang 43400, Selangor, Malaysia
来源：
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2023年 / 79卷
关键词：
chalcone; pyrrole-derived chalcone; pyrrole; crystal structure; SCXRD; CHALCONE;
D O I：
10.1107/S2056989023001925
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
High-quality single crystals of the title compound, 2C(13)H(11)NO(2).H2O, were grown and a structural analysis was performed. The asymmetric unit comprises one molecule of 3-(3-hydroxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (3HPPP), which was recently discovered to be a promising anti-MRSA candidate, and a half-molecule of water. The compound crystallizes in the monoclinic space group P2/c. The crystal structure features intermolecular pyrrole-N-H...O (water), carbonyl/keto-C-O...H-O-phenol and phenolC-O...H (water) hydrogen bonds, which help to consolidate the crystal packing. A Hirshfeld surface analysis for the components in the asymmetric unit showed that H...H (40.9%) and H. ..C/C...H (32.4%) contacts make the largest contributions to the intermolecular interactions of 3HPPP. Considering the presence of water, in its vicinity H...O/O...H and H...C/C...H are the most significant contacts, contributing 48.7 and 29.8%, respectively.
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页码：287 / +
页数：9
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