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7-(4-Bromo-phen-yl)-9-phenyl-7H-pyrrolo[3,2-e]tetra-zolo[1,5-c]pyrimidine.

ABSTRACT: In the title compound, C(18)H(11)BrN(6), 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-bromo-phenyl ring makes a dihedral angle of 33.98?(6)° with the ring system. Weak inter-molecular C-H?N and C-H?Br hydrogen-bonding inter-actions and ?-? 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.

SUBMITTER: Jotani MM

PROVIDER: S-EPMC2983701 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

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7-(4-Bromo-phen-yl)-9-phenyl-7H-pyrrolo[3,2-e]tetra-zolo[1,5-c]pyrimidine.

Jotani Mukesh M MM Shah Rina D RD Jasinski Jerry P JP Butcher Ray J RJ

Acta crystallographica. Section E, Structure reports online 20100210 Pt 3

In the title compound, C(18)H(11)BrN(6), 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-bromo-phenyl ring makes a dihedral angle of 33.98 (6)° with the ring system. Weak inter-molecular C-H⋯N and C-H⋯Br hydrogen-bonding inter-actions 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 optimizatio ...[more]

PMID: 21580341

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