Information card for entry 2236561

Structure parameters

• Chemical name: 1-(Benzotriazol-1-yl)-2-bromoethanone
• Formula: C8 H6 Br N3 O
• Calculated formula: C8 H6 Br N3 O
• SMILES: BrCC(=O)n1nnc2ccccc12
• Title of publication: 1-(Benzotriazol-1-yl)-2-bromoethanone
• Authors of publication: Asiri, Abdullah M.; Abo-Dya, Nader E.; Arshad, Muhammad Nadeem; Shafiq, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3179
• a: 12.4815 ± 0.0004 Å
• b: 4.7207 ± 0.0001 Å
• c: 15.478 ± 0.0005 Å
• α: 90°
• β: 103.468 ± 0.003°
• γ: 90°
• Cell volume: 886.91 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes