Abstract
In the title molecule, C21H20BrClN6O2, the chloro-substituted benzene ring forms a dihedral angle of 77.84 (7)° with the tetrazole ring and the bromo-substituted ring forms a dihedral angle of 43.95 (6)° with the imidazole ring. The dihedral angle between the tetrazole and imidazole rings is 67.42 (8)°. The terminal methyl group of the butyl substituent is disordered over two sets of sites, with refined occupancies 0.67 (3) and 0.33 (3). In the crystal, there is a short Br⋯N contact of 3.183 (2) Å.
Highlights
University Blvd, Tucson, AZ 85721, USA, and bBIO5 Oro Valley, College of Pharmacy, University of Arizona, 1580 E
The terminal methyl group of the butyl substituent is disordered over two sets of sites, with refined occupancies 0.67 (3) and
The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry
Summary
Robertsa* and Christopher Hulmea,b a Department of Chemistry and Biochemistry, University of Arizona, 1306 E. University Blvd, Tucson, AZ 85721, USA, and bBIO5 Oro Valley, College of Pharmacy, University of Arizona, 1580 E. Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.003 Å; disorder in main residue; R factor = 0.037; wR factor = 0.100; data-to-parameter ratio = 20.1. C21H20BrClN6O2, the chloro-substituted benzene ring forms a dihedral angle of 77.84 (7) with the tetrazole ring and the bromo-substituted ring forms a dihedral angle of 43.95 (6) with the imidazole ring. The dihedral angle between the tetrazole and imidazole rings is 67.42 (8). The terminal methyl group of the butyl substituent is disordered over two sets of sites, with refined occupancies 0.67 (3) and
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