Information card for entry 2242738

Structure parameters

• Chemical name: Dimethyl 1-(4-methylphenyl)-1<i>H</i>-pyrazole-3,4-dicarboxylate
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• 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: 7.6546 ± 0.0005 Å
• b: 8.0959 ± 0.0005 Å
• c: 11.3065 ± 0.0006 Å
• α: 78.988 ± 0.003°
• β: 85.527 ± 0.003°
• γ: 87.548 ± 0.004°
• Cell volume: 685.4 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes