Information card for entry 2218980

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(2-chlorobenzoyl)ethyl 4-methylbenzoate
• Formula: C23 H18 Cl N3 O3
• Calculated formula: C23 H18 Cl N3 O3
• SMILES: Clc1c(C(=O)C(OC(=O)c2ccc(cc2)C)Cn2c3c(nn2)cccc3)cccc1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(2-chlorobenzoyl)ethyl 4-methylbenzoate
• Authors of publication: Jiang, Lin-Bin; Li, Lin; Liu, Yao; Tian, Na-Na; Wan, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1619
• a: 7.9254 ± 0.0007 Å
• b: 26.151 ± 0.002 Å
• c: 10.6002 ± 0.0009 Å
• α: 90°
• β: 107.895 ± 0.001°
• γ: 90°
• Cell volume: 2090.7 ± 0.3 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: 0.094
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes