Information card for entry 2220948

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-bromobenzoyl)ethyl 2-chlorobenzoate
• Formula: C22 H15 Br Cl N3 O3
• Calculated formula: C22 H15 Br Cl N3 O3
• SMILES: Brc1ccc(cc1)C(=O)C(OC(=O)c1ccccc1Cl)Cn1nnc2c1cccc2
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-bromobenzoyl)ethyl 2-chlorobenzoate
• Authors of publication: Hu, Kong-Cheng; Li, Guang-Jiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o443
• a: 6.2613 ± 0.0007 Å
• b: 36.688 ± 0.004 Å
• c: 8.7919 ± 0.0009 Å
• α: 90°
• β: 90.878 ± 0.002°
• γ: 90°
• Cell volume: 2019.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes