Information card for entry 2222784

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-methylbenzoyl)ethyl benzoate
• Formula: C23 H19 N3 O3
• Calculated formula: C23 H19 N3 O3
• SMILES: O=C(C(OC(=O)c1ccccc1)Cn1c2c(cccc2)nn1)c1cccc(c1)C
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-methylbenzoyl)ethyl benzoate
• Authors of publication: Zeng, Wu-Lan; Du, Lian-Cai; Zhang, Lei; Jian, Fang-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1882
• a: 10.1095 ± 0.0005 Å
• b: 9.3849 ± 0.0004 Å
• c: 20.7091 ± 0.001 Å
• α: 90°
• β: 99.061 ± 0.004°
• γ: 90°
• Cell volume: 1940.29 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0875
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes