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N'-[3-氰基-4-(4-氟苯基)-6-甲氧基-4H-苯并[h]色烯-2-基]-N,N-二甲基甲亚胺酰胺

N'-[3-Cyano-4-(4-fluoro-phen-yl)-6-meth-oxy-4H-benzo[h]chromen-2-yl]-N,N-dimethyl-methanimidamide.

作者信息

Al-Dies Al-Anood M, Al-Omar Mohamed A, Amr Abd El-Galil E, El-Agrody Ahmed M, Ng Seik Weng, Tiekink Edward R T

机构信息

Chemistry Department, Faculty of Science, King Khalid University, Abha 61413, PO Box 9004, Saudi Arabia.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 2;69(Pt 4):o482-3. doi: 10.1107/S1600536813005503. Print 2013 Apr 1.

Abstract

In the title compound, C24H20FN3O2, despite the 4H-pyran ring having a flattened half-chair conformation [the methine C atom lies 0.257 (3) Å above the plane of the remaining atoms with an r.m.s. deviation of 0.0295 Å], the 14 non-H atoms of the 4H-benzo[h]chromene residue are approximately coplanar (r.m.s. deviation = 0.081 Å). The benzene ring is nearly perpendicular to this plane [dihedral angle = 76.18 (10)°], but the planar (r.m.s. deviation = 0.033 Å) dimethyl-methanimidamide substituent is coplanar [dihedral angle = 1.96 (12)°]. In the crystal, centrosymmetric dimeric aggregates arise from C-H⋯N inter-actions, and these are connected into supra-molecular layers in the ab plane by C-H⋯π and π-π [inter-centroid (central C6 ring)⋯(outer C6 ring)(i) distance = 3.8564 (14) Å] inter-actions.

摘要

在标题化合物C₂₄H₂₀FN₃O₂中,尽管4H-吡喃环具有扁平的半椅构象[次甲基C原子位于其余原子平面上方0.257 (3) Å,均方根偏差为0.0295 Å],但4H-苯并[h]色烯残基的14个非H原子近似共面(均方根偏差 = 0.081 Å)。苯环几乎垂直于该平面[二面角 = 76.18 (10)°],但平面的(均方根偏差 = 0.033 Å)二甲基甲亚胺酰胺取代基是共面的[二面角 = 1.96 (12)°]。在晶体中,中心对称的二聚体聚集体通过C-H⋯N相互作用形成,并且这些通过C-H⋯π和π-π相互作用(质心间(中心C6环)⋯(外部C6环)(i)距离 = 3.8564 (14) Å)在ab平面中连接成超分子层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8302/3629518/9a590c6bcc00/e-69-0o482-fig1.jpg

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