Information card for entry 2216111

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-fluorobenzoyl)ethyl 2,4-dichlorobenzoate
• Formula: C22 H14 Cl2 F N3 O3
• Calculated formula: C22 H14 Cl2 F N3 O3
• SMILES: Clc1c(C(=O)OC(Cn2nnc3c2cccc3)C(=O)c2ccc(F)cc2)ccc(Cl)c1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-fluorobenzoyl)ethyl 2,4-dichlorobenzoate
• Authors of publication: Sai Bi; Jing Li; Wu-Lan Zeng; Jun Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4192 - o4192
• a: 11.9859 ± 0.0007 Å
• b: 25.1527 ± 0.0016 Å
• c: 13.8358 ± 0.0009 Å
• α: 90°
• β: 98.647 ± 0.001°
• γ: 90°
• Cell volume: 4123.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1147
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes