Information card for entry 2208302

Structure parameters

• Chemical name: 2-(1H-1,2,3-Benzotriazol-1-yl)-1-benzoylethyl 2-chlorobenzoate
• Formula: C22 H16 Cl N3 O3
• Calculated formula: C22 H16 Cl N3 O3
• SMILES: Clc1c(C(=O)OC(C(=O)c2ccccc2)Cn2nnc3c2cccc3)cccc1
• Title of publication: 2-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-1-benzoylethyl 2-chlorobenzoate
• Authors of publication: Jun Wan; Zheng-Zhong Peng; Xue-Mei Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1038 - o1039
• a: 12.9341 ± 0.0009 Å
• b: 9.4562 ± 0.0007 Å
• c: 18.1878 ± 0.0009 Å
• α: 90°
• β: 120.441 ± 0.003°
• γ: 90°
• Cell volume: 1917.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes