Information card for entry 2213178

Structure parameters

• Chemical name: Ethyl [5-(2-hydroxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]oxoacetate
• Formula: C14 H16 N2 O4
• Calculated formula: C14 H16 N2 O4
• SMILES: N1(N=C(CC1c1c(cccc1)O)C)C(=O)C(=O)OCC
• Title of publication: Ethyl [5-(2-hydroxyphenyl)-3-methyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]oxoacetate
• Authors of publication: Kettmann, Viktor; Světlík Jan; Veizerová Lucia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2607 - o2608
• a: 17.133 ± 0.003 Å
• b: 17.062 ± 0.003 Å
• c: 20.13 ± 0.004 Å
• α: 90°
• β: 93.02 ± 0.04°
• γ: 90°
• Cell volume: 5876.3 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1497
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes