Information card for entry 2212600

Structure parameters

• Chemical name: 2-(Benzotriazol-1-yl)-1-(4-methylbenzoyl)ethyl 4-ethylbenzoate
• Formula: C25 H23 N3 O3
• Calculated formula: C25 H23 N3 O3
• SMILES: O=C(OC(C(=O)c1ccc(cc1)C)Cn1nnc2c1cccc2)c1ccc(cc1)CC
• Title of publication: 2-(Benzotriazol-1-yl)-1-(4-methylbenzoyl)ethyl 4-ethylbenzoate
• Authors of publication: Wu-Lan Zeng; Sai Bi; Jun Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1076 - o1077
• a: 13.126 ± 0.003 Å
• b: 19.136 ± 0.004 Å
• c: 8.771 ± 0.002 Å
• α: 90°
• β: 102.401 ± 0.004°
• γ: 90°
• Cell volume: 2151.7 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes