7-(4-Bromophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine

被引：2
作者：
Jotani, Mukesh M. [2 ]
Shah, Rina D. [3 ]
Jasinski, Jerry P. [1 ]
Butcher, Ray J. [4 ]
机构：
[1] Keene State Coll, Dept Chem, Keene, NH 03435 USA
[2] Bhavans Sheth RA Coll Sci, Dept Phys, Ahmadabad 380001, Gujarat, India
[3] MG Sci Inst, Dept Chem, Ahmadabad 380009, Gujarat, India
[4] Howard Univ, Dept Chem, Washington, DC 20059 USA
来源：
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE | 2010年 / 66卷
关键词：
Data-to-parameter ratio = 22.2; Mean σ(C-C) = 0.003 Å; R factor = 0.036; Single-crystal X-ray study; T = 200 K; WR factor = 0.090;
D O I：
10.1107/S1600536810004368
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
In the title compound, C18H11BrN6, the phenyl ring is almost coplanar [dihedral angle 7.2 (1)degrees] with the planar (r.m.s. deviation 0.039 angstrom) tricyclic ring system while the 4-bromophenyl ring makes a dihedral angle of 33.98 (6)degrees with the ring system. Weak intermolecular C-H center dot center dot center dot N and C-H center dot center dot center dot Br hydrogen-bonding interactions and pi-pi stacking [centroid-centroid distances = 3.7971 (17) and 3.5599 (16) angstrom] stabilize the crystal packing. A comparison of the structure to a MOPAC PM3 geometry optimization calculation in vacuo supports these observations.
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页码：O574 / U4653
页数：12
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