Information card for entry 2208135

Structure parameters

• Chemical name: 2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-1-benzoylethyl 4-chlorobenzoate
• Formula: C22 H16 Cl N3 O3
• Calculated formula: C22 H16 Cl N3 O3
• SMILES: Clc1ccc(C(=O)OC(C(=O)c2ccccc2)Cn2nnc3c2cccc3)cc1
• Title of publication: 2-(1<i>H</i>-1,2,3-Benzotriazol-1-ylmethyl)-1-benzoylethyl 4-chlorobenzoate
• Authors of publication: Jun Wan; Zheng-Zhong Peng; Xue-Mei Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o634 - o636
• a: 9.712 ± 0.003 Å
• b: 20.379 ± 0.005 Å
• c: 10.009 ± 0.003 Å
• α: 90°
• β: 90.392 ± 0.004°
• γ: 90°
• Cell volume: 1980.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes