Information card for entry 2216773

Structure parameters

• Chemical name: 3-(Benzotriazol-1-yl)-2,2-dibromo-1-(2-chlorophenyl)propan-1-one
• Formula: C15 H10 Br2 Cl N3 O
• Calculated formula: C15 H10 Br2 Cl N3 O
• SMILES: BrC(Br)(Cn1nnc2c1cccc2)C(=O)c1c(Cl)cccc1
• Title of publication: 3-(Benzotriazol-1-yl)-2,2-dibromo-1-(2-chlorophenyl)propan-1-one
• Authors of publication: Ying-Jie Zhu; Meng Wang; Jian-Li Bi; Fang Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4548 - o4548
• a: 7.7509 ± 0.0018 Å
• b: 9.182 ± 0.002 Å
• c: 12.563 ± 0.003 Å
• α: 73.058 ± 0.003°
• β: 76.442 ± 0.003°
• γ: 71.7 ± 0.003°
• Cell volume: 801.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes