Information card for entry 2233856

Structure parameters

• Chemical name: <i>N</i>-(2-Hydroxyethyl)-5-(4-methoxyphenyl)-4<i>H</i>-pyrazole-3-carboxamide
• Formula: C13 H15 N3 O3
• Calculated formula: C13 H15 N3 O3
• SMILES: [nH]1nc(cc1c1ccc(OC)cc1)C(=O)NCCO
• Title of publication: <i>N</i>-(2-Hydroxyethyl)-5-(4-methoxyphenyl)-4<i>H</i>-pyrazole-3-carboxamide
• Authors of publication: Han, Guangqian; Lv, Jiaguo; Zhu, Ju; Zhou, Youjun; Wu, Defeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o901
• a: 21.82 ± 0.05 Å
• b: 10.08 ± 0.02 Å
• c: 12.28 ± 0.03 Å
• α: 90°
• β: 110.53 ± 0.03°
• γ: 90°
• Cell volume: 2529 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No