Information card for entry 2202522

Structure parameters

• Chemical name: Ethyl 3-methyl-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxylate
• Formula: C13 H12 N4 O6
• Calculated formula: C13 H12 N4 O6
• SMILES: O=C(OCC)c1c(nn(c1)c1c(N(=O)=O)cc(N(=O)=O)cc1)C
• Title of publication: Ethyl 3-methyl-1-(2,4-dinitrophenyl)-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: S. Etti; G. Shanmugam; M. N. Ponnuswamy; R. Sridhar; R. Murugan; P. T. Perumal; K.Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1835 - o1837
• a: 7.7531 ± 0.0008 Å
• b: 9.7146 ± 0.001 Å
• c: 11.4051 ± 0.0012 Å
• α: 113.649 ± 0.002°
• β: 92.989 ± 0.002°
• γ: 109.089 ± 0.002°
• Cell volume: 726.74 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes