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-1H-9-thia-2-aza-cyclo-penta-[b]fluorene-4-carb-oxy-lic acid dimethyl sulfoxide-d6 monosolvate.
Acta Crystallogr E Crystallogr Commun
; 79(Pt 12): 1127-1131, 2023 Dec 01.
Article
in En
| MEDLINE
| ID: mdl-38313123
ABSTRACT
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-Hâ¯O hydrogen bonds between the main compound and solvent mol-ecules. In addition, intra-molecular C-Hâ¯O hydrogen bonds in the main mol-ecule form two S(6) rings. Mol-ecules are connected by pairs of inter-molecular C-Hâ¯O hydrogen bonds, forming dimers with a R 2 2(8) motif. These dimers form a three-dimensional network through O-Hâ¯O, O-Hâ¯S and C-Hâ¯O hydrogen bonds with each other directly and through solvent mol-ecules. In addition, weak π-π stacking inter-actions [centroid-to-centroid distances = 3.9937â
(10) and 3.9936â
(10)â
Å, slippages of 2.034 and 1.681â
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 Hâ¯H 41.7%, Oâ¯H/Hâ¯O 27.7%, Câ¯H/Hâ¯C 17.0%, and Sâ¯H/Hâ¯S 7.5%.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Acta Crystallogr E Crystallogr Commun
Year:
2023
Document type:
Article
Affiliation country:
Azerbaiyán