Information card for entry 2211847

Structure parameters

• Chemical name: Ethyl 1-[(6-chloropyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxylate
• Formula: C18 H16 Cl N3 O2
• Calculated formula: C18 H16 Cl N3 O2
• SMILES: Clc1ncc(Cn2nc(c3ccccc3)cc2C(=O)OCC)cc1
• Title of publication: Ethyl 1-[(6-chloropyridin-3-yl)methyl]-3-phenyl-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Yong Xia; Xiao-Ling Ding; Yan-Qing Ge; Lian-Dong Liu; Bao-Xiang Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o394 - o395
• a: 7.9796 ± 0.0009 Å
• b: 9.9882 ± 0.0011 Å
• c: 11.0724 ± 0.0013 Å
• α: 78.696 ± 0.002°
• β: 88.823 ± 0.002°
• γ: 77.216 ± 0.002°
• Cell volume: 843.68 ± 0.17 ų
• Cell temperature: 298 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes