Information card for entry 2214226

Structure parameters

• Chemical name: 2-(1<it>H</it>-1,2,3-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl 2-chlorobenzoate
• Formula: C22 H15 Cl F N3 O3
• Calculated formula: C22 H15 Cl F N3 O3
• SMILES: Clc1c(C(=O)OC(Cn2nnc3ccccc23)C(=O)c2ccccc2F)cccc1
• Title of publication: 2-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl 2-chlorobenzoate
• Authors of publication: Zeng, Wu-Lan; Pang, Yan; Zhang, Hua-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3256 - o3256
• a: 10.858 ± 0.003 Å
• b: 8.279 ± 0.002 Å
• c: 22.236 ± 0.006 Å
• α: 90°
• β: 100.599 ± 0.005°
• γ: 90°
• Cell volume: 1964.8 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1457
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes