Crystal structure and Hirshfeld surface analysis of 10-hy-droxy-2-(4-meth-oxy-phen-yl)-3-oxo-2,3,3a,4,10,10a-hexa-hydro-1 H -9-thia-2-aza-cyclo-penta-[ b ]fluorene-4-carb-oxy-lic acid dimethyl sulfoxide- d 6 monosolvate.

Autor: Mammadova GZ; Organic Chemistry Department, Baku State University, Z. Xalilov Str. 23, Az 1148 Baku, Azerbaijan., Yakovleva ED; Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St., Moscow, 117198, Russian Federation., Erokhin PP; Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St., Moscow, 117198, Russian Federation., Grigoriev MS; Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Leninskiy prospect 31-4, Moscow 119071, Russian Federation., Atioğlu Z; Department of Aircraft Electrics and Electronics, School of Applied Sciences, Cappadocia University, Mustafapaşa, 50420 Ürgüp, Nevşehir, Türkiye., Azizova AN; Department of Synthesis of Biologically Active Compounds, Scientific Research Center, Azerbaijan Medical University, Samed Vurgun St. 167, Az 1022 Baku, Azerbaijan., Akkurt M; Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Türkiye., Bhattarai A; Department of Chemistry, M.M.A.M.C (Tribhuvan University), Biratnagar, Nepal.
Jazyk: angličtina
Zdroj: Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2023 Nov 10; Vol. 79 (Pt 12), pp. 1127-1131. Date of Electronic Publication: 2023 Nov 10 (Print Publication: 2023).
DOI: 10.1107/S2056989023009635
Abstrakt: In the title compound, C 22 H 19 NO 5 S·C 2 D 6 OS, the central six-membered ring has a slightly distorted boat conformation, while the fused pyrrolidine ring adopts an envelope conformation. These conformations are stabilized by O-H⋯O hydrogen bonds between the main compound and solvent mol-ecules. In addition, intra-molecular C-H⋯O hydrogen bonds in the main mol-ecule form two S (6) rings. Mol-ecules are connected by pairs of inter-molecular C-H⋯O hydrogen bonds, forming dimers with a R 2 2 (8) motif. These dimers form a three-dimensional network through O-H⋯O, O-H⋯S and C-H⋯O hydrogen bonds with each other directly and through solvent mol-ecules. In addition, weak π-π stacking inter-actions [centroid-to-centroid distances = 3.9937 (10) and 3.9936 (10) Å, slippages of 2.034 and 1.681 Å] are observed. The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 41.7%, O⋯H/H⋯O 27.7%, C⋯H/H⋯C 17.0%, and S⋯H/H⋯S 7.5%.
(© Mammadova et al. 2023.)
Databáze: MEDLINE
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