Information card for entry 2216871

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-bromobenzoyl)ethyl 4-methylbenzoate
• Formula: C23 H18 Br N3 O3
• Calculated formula: C23 H18 Br N3 O3
• SMILES: Brc1ccc(C(=O)C(OC(=O)c2ccc(cc2)C)Cn2c3c(nn2)cccc3)cc1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-bromobenzoyl)ethyl 4-methylbenzoate
• Authors of publication: Jiu-Long Sun; Meng Wang; Ying-Jie Zhu; Fang Li; Sai Bi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o122 - o122
• a: 6.995 ± 0.002 Å
• b: 9.038 ± 0.002 Å
• c: 16.909 ± 0.005 Å
• α: 87.617 ± 0.005°
• β: 85.741 ± 0.005°
• γ: 74.688 ± 0.005°
• Cell volume: 1027.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes