Information card for entry 2210788

Structure parameters

• Chemical name: 3-(3H-Benzotriazol-1-yl)-1-(2,5-dichlorophenyl)-2-oxopropyl nicotinate
• Formula: C21 H14 Cl2 N4 O3
• Calculated formula: C21 H14 Cl2 N4 O3
• SMILES: O(C(C(=O)Cn1c2c(nn1)cccc2)c1c(Cl)ccc(Cl)c1)C(=O)c1cccnc1
• Title of publication: 3-(3<i>H</i>-Benzotriazol-1-yl)-1-(2,5-dichlorophenyl)-2-oxopropyl nicotinate
• 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: 10
• Pages of publication: o4425 - o4426
• a: 6.1578 ± 0.0014 Å
• b: 10.779 ± 0.003 Å
• c: 16.166 ± 0.004 Å
• α: 105.048 ± 0.004°
• β: 93.677 ± 0.004°
• γ: 99.606 ± 0.004°
• Cell volume: 1015.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes