Information card for entry 2210763

Structure parameters

• Chemical name: 2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-1-(4-methylbenzoyl)ethyl benzoate
• Formula: C23 H19 N3 O3
• Calculated formula: C23 H19 N3 O3
• SMILES: O=C(c1ccc(cc1)C)C(OC(=O)c1ccccc1)Cn1nnc2c1cccc2
• Title of publication: 2-(1<i>H</i>-1,2,3-Benzotriazol-1-ylmethyl)-1-(4-methylbenzoyl)ethyl benzoate
• Authors of publication: Jun Wan; Zheng-Zhong Peng; Xue-Mei Li; Ping-Kai Ouyang; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4410 - o4411
• a: 9.5987 ± 0.0009 Å
• b: 10.2272 ± 0.0009 Å
• c: 11.4321 ± 0.001 Å
• α: 116.482 ± 0.001°
• β: 96.928 ± 0.001°
• γ: 97.444 ± 0.001°
• Cell volume: 975.72 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes