Information card for entry 2200310

Structure parameters

• Chemical name: 1-(2,4-Dinitrophenyl)-3-(2-hydroxy-5-methylphenyl)pyrazole-4-carboxaldehyde
• Formula: C17 H12 N4 O6
• Calculated formula: C17 H12 N4 O6
• SMILES: n1n(c2ccc(N(=O)=O)cc2N(=O)=O)cc(c1c1c(O)ccc(c1)C)C=O
• Title of publication: 1-(2,4-Dinitrophenyl)-3-(2-hydroxy-5-methylphenyl)pyrazole-4-carboxaldehyde
• Authors of publication: Jeyakanthan, J.; Velmurugan, D.; Selvi, S.; Perumal, P. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o474 - o476
• a: 8.411 ± 0.002 Å
• b: 9.617 ± 0.003 Å
• c: 10.538 ± 0.003 Å
• α: 102.62 ± 0.02°
• β: 91.23 ± 0.02°
• γ: 102.94 ± 0.02°
• Cell volume: 808.5 ± 0.4 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: 0.0825
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No