Information card for entry 2242737

Structure parameters

• Chemical name: Dimethyl 1-phenyl-1<i>H</i>-pyrazole-3,4-dicarboxylate
• Formula: C13 H12 N2 O4
• Calculated formula: C13 H12 N2 O4
• SMILES: n1(nc(c(c1)C(=O)OC)C(=O)OC)c1ccccc1
• Title of publication: Four 1-aryl-1<i>H</i>-pyrazole-3,4-dicarboxylate derivatives: synthesis, molecular conformation and hydrogen bonding
• Authors of publication: Asma; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1783 - 1789
• a: 5.9 ± 0.0004 Å
• b: 14.5273 ± 0.0012 Å
• c: 14.8726 ± 0.0012 Å
• α: 90°
• β: 98.867 ± 0.003°
• γ: 90°
• Cell volume: 1259.51 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes