Information card for entry 2214033

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-chlorobenzoyl)ethyl 2,4-dichlorobenzoate
• Formula: C22 H13 Cl3 N3 O3
• Calculated formula: C22 H13 Cl3 N3 O3
• SMILES: Clc1cccc(C(=O)C(OC(=O)c2ccc(Cl)cc2Cl)Cn2nnc3c2cccc3)c1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-chlorobenzoyl)ethyl 2,4-dichlorobenzoate
• Authors of publication: Zeng, Wu-Lan; Sun, Xiao-Zheng; Wang, Hui-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3218 - o3218
• a: 10.9182 ± 0.0002 Å
• b: 19.6123 ± 0.0003 Å
• c: 10.0124 ± 0.0002 Å
• α: 90°
• β: 92.096 ± 0.001°
• γ: 90°
• Cell volume: 2142.53 ± 0.07 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes