Information card for entry 2011640

Structure parameters

• Chemical name: 4-Acetyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazole-3-one hydrate
• Formula: C12 H14 N2 O3
• Calculated formula: C12 H14 N2 O3
• SMILES: CC1=C(C(=O)N(c2ccccc2)N1)C(=O)C.O
• Title of publication: 4-Acetyl-5-methyl-2-phenyl-1,2-dihydro-3<i>H</i>-pyrazol-3-one hydrate
• Authors of publication: Gloe, Karsten; Uzoukwu, Bieluonwu A.; Rademacher, Otto; 4-Acetyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazole-3-one hydrate
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e580 - e581
• a: 7.419 ± 0.004 Å
• b: 7.522 ± 0.004 Å
• c: 21.814 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1217.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No