Information card for entry 2224133

Structure parameters

• Common name: 4-aminoantipyrene salicylic acid
• Chemical name: 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-aminium 2-hydroxybenzoate
• Formula: C18 H19 N3 O4
• Calculated formula: C18 H19 N3 O4
• SMILES: C1(C)N(C)N(C(=O)C=1[NH3+])c1ccccc1.C(=O)(c1ccccc1O)[O-]
• Title of publication: 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-aminium 2-hydroxybenzoate
• Authors of publication: Chitradevi, A.; Athimoolam, S.; Sridhar, B.; Bahadur, S. Asath
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3041 - o3042
• a: 8.3182 ± 0.0006 Å
• b: 23.3006 ± 0.0016 Å
• c: 8.8503 ± 0.0006 Å
• α: 90°
• β: 101.517 ± 0.001°
• γ: 90°
• Cell volume: 1680.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction 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: 0.0458
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes