Information card for entry 2203587

Structure parameters

• Formula: C13 H12 N2 O3
• Calculated formula: C13 H12 N2 O3
• SMILES: n1(nc(c(c1C)C(=O)C)C(=O)O)c1ccccc1
• Title of publication: 4-Acetyl-5-methyl-1-phenyl-1<i>H</i>-pyrazole-3-carboxylic acid
• Authors of publication: Arıcı, Cengiz; Ülkü, Dinçer; Saçmacı, Mustafa; Üngören, Ş. Hakan; Akçamur, Yunus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o865 - o867
• a: 7.5389 ± 0.0012 Å
• b: 10.3932 ± 0.0013 Å
• c: 14.8992 ± 0.0013 Å
• α: 90°
• β: 93.881 ± 0.006°
• γ: 90°
• Cell volume: 1164.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No