Information card for entry 2207282

Structure parameters

• Chemical name: 5-carboxylato-5-hydroxy-4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1,1-dimethyl- 4,5-dihydro-1H-pyrazol-1-ium monohydrate
• Formula: C21 H24 N2 O7
• Calculated formula: C21 H24 N2 O7
• SMILES: O[C@@]1([N+](N=C([C@@H]1C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1)(C)C)C(=O)[O-].O.O[C@]1([N+](N=C([C@H]1C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1)(C)C)C(=O)[O-].O
• Title of publication: 5-Carboxylato-5-hydroxy-4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1,1-dimethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-ium monohydrate
• Authors of publication: Demir, Sibel; Dinçer, Muharrem; Yıldırım, İsmail; Kayademir, Aslıhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3540 - o3542
• a: 16.5325 ± 0.0008 Å
• b: 16.0283 ± 0.0011 Å
• c: 7.8717 ± 0.0004 Å
• α: 90°
• β: 94.896 ± 0.004°
• γ: 90°
• Cell volume: 2078.3 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.074
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes