Information card for entry 2218598

Structure parameters

• Chemical name: (3,6-Dichloropyridin-2-yl)(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methanone
• Formula: C11 H9 Cl2 N3 O
• Calculated formula: C11 H9 Cl2 N3 O
• SMILES: Clc1c(nc(Cl)cc1)C(=O)n1nc(cc1C)C
• Title of publication: (3,6-Dichloropyridin-2-yl)(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methanone
• Authors of publication: Zhuang, Yue; Zhang, Shan-Shan; Yin, Xian-Hong; Zhao, Kai; Lin, Cui-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1224
• a: 7.344 ± 0.001 Å
• b: 8.7981 ± 0.0012 Å
• c: 9.649 ± 0.0014 Å
• α: 75.554 ± 0.002°
• β: 89.627 ± 0.003°
• γ: 86.819 ± 0.002°
• Cell volume: 602.79 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0647
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes