Information card for entry 2212601

Structure parameters

• Chemical name: 2-(Benzotriazol-1-yl)-1-(4-methylbenzoyl)ethyl 2,4-dichlorobenzoate
• Formula: C23 H17 Cl2 N3 O3
• Calculated formula: C23 H17 Cl2 N3 O3
• SMILES: Clc1ccc(C(=O)OC(C(=O)c2ccc(cc2)C)Cn2nnc3c2cccc3)c(Cl)c1
• Title of publication: 2-(Benzotriazol-1-yl)-1-(4-methylbenzoyl)ethyl 2,4-dichlorobenzoate
• Authors of publication: Sai Bi; Wu-Lan Zeng; Jun Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1078 - o1079
• a: 5.002 ± 0.0006 Å
• b: 29.782 ± 0.004 Å
• c: 14.1351 ± 0.0018 Å
• α: 90°
• β: 92.624 ± 0.003°
• γ: 90°
• Cell volume: 2103.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1192
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes