Information card for entry 2209296

Structure parameters

• Chemical name: 2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-1-(4-chlorobenzoyl)ethyl nicotinate
• Formula: C21 H15 Cl N4 O3
• Calculated formula: C21 H15 Cl N4 O3
• SMILES: Clc1ccc(cc1)C(=O)C(OC(=O)c1cccnc1)Cn1nnc2c1cccc2
• Title of publication: 2-(1<i>H</i>-1,2,3-Benzotriazol-1-ylmethyl)-1-(4-chlorobenzoyl)ethyl nicotinate
• 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: 6
• Pages of publication: o2302 - o2303
• a: 18.82 ± 0.002 Å
• b: 5.3367 ± 0.0006 Å
• c: 19.027 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1911 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes