Information card for entry 2239679

Structure parameters

• Chemical name: 2-Bromo-5-<i>tert</i>-butyl-<i>N</i>-methyl-<i>N</i>-[2-(methylamino)phenyl]-3-(1-methyl-1<i>H</i>-benzimidazol-2-yl)benzamide
• Formula: C27 H29 Br N4 O
• Calculated formula: C27 H29 Br N4 O
• SMILES: Brc1c(c2n(C)c3ccccc3n2)cc(cc1C(=O)N(C)c1ccccc1NC)C(C)(C)C
• Title of publication: 2-Bromo-5-<i>tert</i>-butyl-<i>N</i>-methyl-<i>N</i>-[2-(methylamino)phenyl]-3-(1-methyl-1<i>H</i>-benzimidazol-2-yl)benzamide
• Authors of publication: Prasad, Poonam Rajesh; Das, Shikha; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o822 - o823
• a: 34.4327 ± 0.0013 Å
• b: 9.4152 ± 0.0002 Å
• c: 17.1092 ± 0.0007 Å
• α: 90°
• β: 118.312 ± 0.005°
• γ: 90°
• Cell volume: 4883.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes