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12 -(4 - 氯苯基)- 7 - 甲基 - 10 - 苯基 - 3,4,5,6,8,10 - 六氮杂三环 - [7.3.0.0]十二碳 - 1(9),2,4,7,11 - 五烯

12-(4-Chloro-phen-yl)-7-methyl-10-phenyl-3,4,5,6,8,10-hexa-aza-tricyclo-[7.3.0.0]dodeca-1(9),2,4,7,11-penta-ene.

作者信息

Shah Rina D, Jotani Mukesh M, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Nov 27;66(Pt 12):o3305. doi: 10.1107/S1600536810048373.

Abstract

The 12 non-H atoms defining the triple-fused-ring system in the title compound, C(19)H(13)ClN(6), are almost coplanar (r.m.s. deviation = 0.023 Å). The chloro-substituted ring is almost effectively coplanar with the central atoms [dihedral angle = 6.74 (13)°], but the N-bound benzene ring is not [dihedral angle = 54.38 (13)°]. In the crystal, supra-molecular chains along the a axis sustained by C-H⋯π and π-π [centroid-centroid distance between N(4)C and C(4)N five-membered rings = 3.484 (2) Å] stacking occur. A very long C-Cl⋯π contact is also seen.

摘要

在标题化合物C(19)H(13)ClN(6)中,定义三环稠合环系统的12个非氢原子几乎共面(均方根偏差 = 0.023 Å)。氯取代环几乎与中心原子有效共面[二面角 = 6.74 (13)°],但与氮相连的苯环并非如此[二面角 = 54.38 (13)°]。在晶体中,沿着a轴通过C-H⋯π和π-π堆积[氮(4)碳和碳(4)氮五元环之间的质心距离 = 3.484 (2) Å]维持超分子链。还观察到一个非常长的C-Cl⋯π接触。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0897/3011633/621a89a00dbc/e-66-o3305-fig1.jpg

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