Information card for entry 2215261

Structure parameters

• Chemical name: 2-(1H-1,2,3-Benzotriazol-1-yl)-1-benzoylethyl 4-methylbenzoate
• Formula: C23 H19 N3 O3
• Calculated formula: C23 H19 N3 O3
• SMILES: O=C(C(OC(=O)c1ccc(cc1)C)Cn1nnc2ccccc12)c1ccccc1
• Title of publication: 2-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-1-benzoylethyl 4-methylbenzoate
• Authors of publication: Zeng, Wu-Lan; Zhang, Yun-Chen; Hong, Yi-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3715 - o3715
• a: 20.376 ± 0.004 Å
• b: 19.648 ± 0.004 Å
• c: 10.213 ± 0.002 Å
• α: 90°
• β: 107.605 ± 0.004°
• γ: 90°
• Cell volume: 3897.3 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes