Information card for entry 2214742

Structure parameters

• Chemical name: 3-(1H-Benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one
• Formula: C15 H12 Br N3 O
• Calculated formula: C15 H12 Br N3 O
• SMILES: Brc1ccc(cc1)C(=O)CCn1nnc2c1cccc2
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one
• Authors of publication: Na-Na Tian; Sai Bi; Lei-Lei Xu; Jun Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3602 - o3602
• a: 7.231 ± 0.0008 Å
• b: 8.1517 ± 0.0009 Å
• c: 12.524 ± 0.0014 Å
• α: 101.671 ± 0.002°
• β: 101.197 ± 0.001°
• γ: 105.443 ± 0.002°
• Cell volume: 672.37 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes