Information card for entry 2216364

Structure parameters

• Chemical name: 3-(1<i>H</i>-Benzotriazol-1-yl)-2-bromo-1-<i>o</i>-tolylpropan-1-one
• Formula: C16 H14 Br N3 O
• Calculated formula: C16 H14 Br N3 O
• SMILES: BrC(C(=O)c1c(cccc1)C)Cn1nnc2c1cccc2
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-2-bromo-1-<i>o</i>-tolylpropan-1-one
• Authors of publication: Jian-Li Bi; Fang Li; Sai Bi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4610 - o4610
• a: 7.3996 ± 0.0006 Å
• b: 13.1784 ± 0.0011 Å
• c: 15.4245 ± 0.0013 Å
• α: 90°
• β: 100.664 ± 0.001°
• γ: 90°
• Cell volume: 1478.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes