Abstract
The non-H atoms of the title molecule, C6H4BrNO2, are essentially coplanar with an r.m.s. deviation of 0.040 Å. In the crystal, π–π stacking occurs between parallel benzene rings of adjacent molecules with centroid–centroid distances of 3.643 (3) and 3.741 (3) Å. Weak intermolecular C—H⋯O hydrogen bonding and short Br⋯O contacts [3.227 (4) 3.401 (4) Å] are also observed in the crystal structure. The crystal studied was a non-morohedral twin with a 26.1 (6)% minor component.
Highlights
The non-H atoms of the title molecule, C6H4BrNO2, are essentially coplanar with an r.m.s. deviation of 0.040 A
In the crystal, – stacking occurs between parallel benzene rings of adjacent molecules with centroid–centroid distances of 3.643 (3) and 3.741 (3) A
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5150)
Summary
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2010) Tmin = 0.414, Tmax = 1.000. V = 327.54 (5) A 3 Z=2 Mo K radiation = 6.20 mmÀ1 T = 100 K 0.20 Â 0.10 Â 0.05 mm 2142 measured reflections 1443 independent reflections 1365 reflections with I > 2(I) Rint = 0.052. 92 parameters H-atom parameters constrained Ámax = 0.91 e A À3 Ámin = À1.58 e A À3. The non-H atoms of the title molecule, C6H4BrNO2, are essentially coplanar with an r.m.s. deviation of 0.040 A. In the crystal, – stacking occurs between parallel benzene rings of adjacent molecules with centroid–centroid distances of 3.643 (3) and 3.741 (3) A. Weak intermolecular C—HÁ Á ÁO hydrogen bonding and short BrÁ Á ÁO contacts [3.227 (4) 3.401 (4) A ] are observed in the crystal structure. The crystal studied was a non-morohedral twin with a 26.1 (6)% minor component
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