Crystal structure and Hirshfeld surface analysis of 10-hydroxy-2-(4-methoxyphenyl)-3-oxo-2,3,3a,4,10,10a-hexahydro-1H-9-thia-2-azacyclopenta[b]fluorene-4-carboxylic acid dimethyl sulfoxide-d6 monosolvate
Acta Crystallographica Section E: Crystallographic Communications, cilt.79, sa.Pt 12, ss.1127-1131, 2023 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 79 Sayı: Pt 12
- Basım Tarihi: 2023
- Doi Numarası: 10.1107/s2056989023009635
- Dergi Adı: Acta Crystallographica Section E: Crystallographic Communications
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
- Sayfa Sayıları: ss.1127-1131
- Anahtar Kelimeler: crystal structure, disorder, dimer, hydrogen bonds, Hirshfeld surface analysis
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Erciyes Üniversitesi Adresli: Evet
Özet
In the title compound, C22H19NO5S·C2D6OS, 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 molecules. In addition, intramolecular C—H· · ·O hydrogen bonds in the main molecule form two S(6) rings. Molecules are connected by pairs of intermolecular C—H· · ·O hydrogen bonds, forming dimers with a R22(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 molecules. In addition, weak π–π stacking interactions [centroid-to-centroid distances = 3.9937 (10) and 3.9936 (10) A◦ , slippages of 2.034 and 1.681 A◦ ] are observed. The intermolecular contacts were quantified 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%.