Information card for entry 2210563

Structure parameters

• Chemical name: 3-(Benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl 2-chlorobenzoate
• Formula: C22 H15 Cl2 N3 O3
• Calculated formula: C22 H15 Cl2 N3 O3
• SMILES: Clc1c(C(=O)OC(C(=O)c2ccc(Cl)cc2)Cn2nnc3c2cccc3)cccc1
• Title of publication: 3-(Benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl 2-chlorobenzoate
• Authors of publication: Shu-Sheng Zhang; Jun Wan; Zheng-Zhong Peng; Sai Bi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4348 - o4349
• a: 10.112 ± 0.002 Å
• b: 9.2772 ± 0.0019 Å
• c: 21.998 ± 0.005 Å
• α: 90°
• β: 92.773 ± 0.003°
• γ: 90°
• Cell volume: 2061.2 ± 0.8 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: 0.0783
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes