Information card for entry 2215501

Structure parameters

• Chemical name: 3-(1H-Benzotriazol-1-yl)-1-(4-fluorobenzoyl)ethyl benzoate
• Formula: C22 H16 F N3 O3
• Calculated formula: C22 H16 F N3 O3
• SMILES: Fc1ccc(cc1)C(=O)C(OC(=O)c1ccccc1)Cn1nnc2c1cccc2
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-fluorobenzoyl)ethyl benzoate
• Authors of publication: Zeng, Wu-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3978 - o3978
• a: 10.302 ± 0.01 Å
• b: 9.089 ± 0.009 Å
• c: 20.38 ± 0.02 Å
• α: 90°
• β: 99.687 ± 0.018°
• γ: 90°
• Cell volume: 1881 ± 3 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: 0.1098
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1295
• 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