Information card for entry 2209683

Structure parameters

• Chemical name: 2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-1-(4-chlorobenzoyl)ethyl 2,4-dichlorobenzoate
• Formula: C22 H14 Cl3 N3 O3
• Calculated formula: C22 H14 Cl3 N3 O3
• SMILES: Clc1ccc(cc1)C(=O)C(OC(=O)c1c(Cl)cc(Cl)cc1)Cn1nnc2c1cccc2
• Title of publication: 2-(1<i>H</i>-1,2,3-Benzotriazol-1-ylmethyl)-1-(4-chlorobenzoyl)ethyl 2,4-dichlorobenzoate
• Authors of publication: Jun Wan; Xue-Mei Li; Zheng-Zhong Peng; Ping-Kai Ouyang; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2793 - o2794
• a: 11.941 ± 0.003 Å
• b: 25.588 ± 0.006 Å
• c: 13.78 ± 0.003 Å
• α: 90°
• β: 100.508 ± 0.004°
• γ: 90°
• Cell volume: 4139.8 ± 1.7 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: 0.1474
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes