Crystal structure analysis of [5-(4-methoxyphenyl)-2-methyl-2H-1,2,3-triazol-4-yl](thiophen-2-yl)methanone

Acta Crystallographica Section E: Crystallographic Communications

Subhrajyoti Bhandary¹  Deepak Chopra¹  Katharigatta N. Venugopala²  Yarabhally R. Girish³ 

[1] Crystallography and Crystal Chemistry Laboratory, Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal By-pass Road, Bhauri, Bhopal 462 066, Madhya Pradesh, India;Department of Biotechnology and Food Technology, Durban University of Technology, Durban 4001, South Africa;Department of Organic Chemistry, Indian Institute of Science, Bangalore 560 012, Karnataka, India;

关键词: crystal structure;    1,2,3-triazole;    hydrogen bonding;    molecular electrostatic potential;    MESP;    fingerprint plot;   

DOI  :  10.1107/S2056989018010654

来源: DOAJ

【 摘 要 】

The title compound, C15H13N3O2S, crystallizes in the monoclinic space group P21/n and its molecular conformation is stabilized via intramolecular C—H...O and C—H...N contacts. The supramolecular structure is mainly governed by C—H...N hydrogen-bonded centrosymmetric dimers, C—H...O and C—H...S hydrogen bonds and S...π and π–π stacking interactions which, together, lead to the formation of a layered crystal packing. The intermolecular interactions were further evaluated through the molecular electrostatic potential map and Hirshfeld fingerprint analysis.

【 授权许可】

Unknown