Information card for entry 2210068

Structure parameters

• Chemical name: 2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-1-(2,4-dichlorobenzoyl)ethyl nicotinate monohydrate
• Formula: C21 H16 Cl2 N4 O4
• Calculated formula: C21 H16 Cl2 N4 O4
• SMILES: Clc1c(C(=O)C(OC(=O)c2cnccc2)Cn2nnc3ccccc23)ccc(Cl)c1.O
• Title of publication: 2-(1<i>H</i>-1,2,3-Benzotriazol-1-ylmethyl)-1-(2,4-dichlorobenzoyl)ethyl nicotinate monohydrate
• Authors of publication: Jun Wan; Zheng-Zhong Peng; Sai Bi; Yue-Qin Yu; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4067 - o4069
• a: 11.211 ± 0.003 Å
• b: 13.035 ± 0.003 Å
• c: 14.231 ± 0.003 Å
• α: 90°
• β: 92.91 ± 0.003°
• γ: 90°
• Cell volume: 2077 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes