Crystal structure and Hirshfeld surface analysis of ( RS )-3-hy-droxy-2-{[(3a RS ,6 RS ,7a RS )-2-(4-methyl-phenyl-sulfon-yl)-2,3,3a,6,7,7a-hexa-hydro-3a,6-ep-oxy-1 H -isoindol-6-yl]meth-yl}isoindolin-1-one

The title compound, C H N O S, crystallizes with two independent mol-ecules ( and ) in the asymmetric unit. In the central ring systems of both mol-ecules, the tetra-hydro-furan rings adopt envelope conformations, the pyrrolidine rings adopt a twisted-envelope conformation and the six-membered ring...

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Published in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2021-03, Vol.77 (Pt 3), p.260-265
Main Authors: Mertsalov, Dmitriy F, Nadirova, Maryana A, Sorokina, Elena A, Vinokurova, Marina A, Çelikesir, Sevim Türktekin, Akkurt, Mehmet, Kolesnik, Irina A, Bhattarai, Ajaya
Format: Article
Language:English
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Research Communications
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Summary:The title compound, C H N O S, crystallizes with two independent mol-ecules ( and ) in the asymmetric unit. In the central ring systems of both mol-ecules, the tetra-hydro-furan rings adopt envelope conformations, the pyrrolidine rings adopt a twisted-envelope conformation and the six-membered ring is in a boat conformation. In mol-ecules and , the nine-membered groups attached to the central ring system are essentially planar (r.m.s. deviations of 0.002 and 0.003 Å, respectively). They form dihedral angles of 64.97 (9) and 56.06 (10)°, respectively, with the phenyl rings. In the crystal, strong inter-molecular O-H⋯O hydrogen bonds and weak inter-molecular C-H⋯O contacts link the mol-ecules, forming a three-dimensional network. In addition weak π-π stacking inter-actions [centroid-to centroid distance = 3.7124 (13) Å] between the pyrrolidine rings of the nine-membered groups of mol-ecules are observed. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to qu-antify the inter-molecular inter-actions present in the crystal, indicating that the environments of the two mol-ecules are very similar. The most important contributions for the crystal packing are from H⋯H (55.8% for mol-ecule and 53.5% for mol-ecule ), O⋯H/H⋯O (24.5% for mol-ecule and 26.3% for mol-ecule ) and C⋯H/H⋯C (12.6% for mol-ecule and 15.7% for mol-ecule ) inter-actions.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989021001626