Mertsalov Dmitriy F, Nadirova Maryana A, Sorokina Elena A, Vinokurova Marina A, Çelikesir Sevim Türktekin, Akkurt Mehmet, Kolesnik Irina A, Bhattarai Ajaya
Department of Organic Chemistry, Peoples' Friendship University of Russia, (RUDN University), 6 Miklukho-Maklaya St., 117198, Moscow, Russian Federation.
Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
Acta Crystallogr E Crystallogr Commun. 2021 Feb 16;77(Pt 3):260-265. doi: 10.1107/S2056989021001626. eCollection 2021 Mar 1.
The title compound, CHNOS, 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.
标题化合物CHNOS在不对称单元中结晶,含有两个独立的分子(和)。在两个分子的中心环系统中,四氢呋喃环呈信封式构象,吡咯烷环呈扭曲信封式构象,六元环呈船式构象。在分子和中,连接到中心环系统的九元基团基本呈平面状(均方根偏差分别为0.002和0.003 Å)。它们与苯环分别形成64.97(9)°和56.06(10)°的二面角。在晶体中,强分子间O—H⋯O氢键和弱分子间C—H⋯O接触将分子连接起来,形成三维网络。此外,在分子的九元基团的吡咯烷环之间观察到弱π-π堆积相互作用[质心到质心距离 = 3.7124(13)Å]。使用 Hirshfeld 表面分析和二维指纹图谱来量化晶体中存在的分子间相互作用,表明两个分子的环境非常相似。晶体堆积的最重要贡献来自H⋯H(分子为55.8%,分子为53.5%)、O⋯H/H⋯O(分子为24.5%,分子为26.3%)和C⋯H/H⋯C(分子为12.6%,分子为15.7%)相互作用。