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

In the title compound, C18H11BrN6, the phenyl ring is almost coplanar [dihedral angle 7.2 (1)°] with the planar (r.m.s. deviation 0.039 Å) tricyclic ring system while the 4-bromophenyl ring makes a dihedral angle of 33.98 (6)° with the ring sy...

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Veröffentlicht in:Acta crystallographica. Section E, Structure reports online Structure reports online, 2010-03, Vol.66 (3), p.o574-o574
Hauptverfasser: Ray J. Butcher, Jerry P. Jasinski, Rina D. Shah, Mukesh M. Jotani
Format: Artikel
Sprache:eng
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Zusammenfassung:In the title compound, C18H11BrN6, the phenyl ring is almost coplanar [dihedral angle 7.2 (1)°] with the planar (r.m.s. deviation 0.039 Å) tricyclic ring system while the 4-bromophenyl ring makes a dihedral angle of 33.98 (6)° with the ring system. Weak intermolecular C—H...N and C—H...Br hydrogen-bonding interactions and π–π stacking [centroid–centroid distances = 3.7971 (17) and 3.5599 (16) Å] stabilize the crystal packing. A comparison of the structure to a MOPAC PM3 geometry optimization calculation in vacuo supports these observations.
ISSN:1600-5368
1600-5368
DOI:10.1107/S1600536810004368