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2-氨基-4-(4-氯苯基)-7,7-二甲基-5-氧代-5,6,7,8-四氢-4H-色烯-3-腈丙-2-酮单溶剂合物

2-Amino-4-(4-chloro-phen-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile propan-2-one monosolvate.

作者信息

Mohamed Shaaban K, Akkurt Mehmet, Tahir Muhammad N, Abdelhamid Antar A, Albayati Mustafa R

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jun 1;68(Pt 6):o1965-6. doi: 10.1107/S1600536812024142. Epub 2012 May 31.

Abstract

In the title compound, C(18)H(17)ClN(2)O(2)·C(3)H(6)O, the 4H-pyran ring is nearly planar [maximum deviation = -0.108 (1) Å] and the cyclo-hexene ring is puckered [puckering parameters Q(T) = 0.4596 (17) Å, θ = 55.9 (2)° and ϕ = 226.5 (3)°]. The 4H-pyran ring is approximately perpendicular to the benzene ring [dihedral angle = 84.35 (7)°] and is almost coplanar with the mean plane of the cyclo-hexene ring [dihedral angle = 8.64 (7)°]. In the crystal, inversion-related main mol-ecules are linked into dimers by pairs of N-H⋯N hydrogen bonds, generating an R(2) (2)(12) graph-set motif. These dimers are further connected by N-H⋯O and C-H⋯N hydrogen bonds, forming a layer structure extending parallel to the (011) plane. In addition, the mol-ecules within the layers inter-act with each other via C-H⋯π inter-actions.

摘要

在标题化合物C(18)H(17)ClN(2)O(2)·C(3)H(6)O中,4H-吡喃环接近平面 [最大偏差 = -0.108 (1) Å],环己烯环呈褶皱状 [褶皱参数Q(T) = 0.4596 (17) Å,θ = 55.9 (2)°,ϕ = 226.5 (3)°]。4H-吡喃环与苯环近似垂直 [二面角 = 84.35 (7)°],且与环己烯环的平均平面几乎共面 [二面角 = 8.64 (7)°]。在晶体中,通过N-H⋯N氢键对,与反演相关的主要分子连接成二聚体,形成R(2) (2)(12) 图集 motif。这些二聚体通过N-H⋯O和C-H⋯N氢键进一步连接,形成平行于(011)平面延伸的层状结构。此外,层内分子通过C-H⋯π相互作用彼此相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6dfc/3379514/a0014ddf01f7/e-68-o1965-fig1.jpg

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