Information card for entry 1551745

Structure parameters

• Chemical name: Cocrystallization of two tautomers : 1-phenyl-3-(propan-2-yl) -1,2-dihydro-pyrazol-5-one and 1-phenyl-3-(propan-2-yl)- 1H-pyrazol-5-ol"
• Formula: C36 H42 N6 O3
• Calculated formula: C36 H42 N6 O3
• SMILES: N1(NC(=CC1=O)C(C)C)c1ccccc1.n1(nc(cc1O)C(C)C)c1ccccc1.n1(nc(cc1O)C(C)C)c1ccccc1
• Title of publication: Cocrystallization of Two Tautomers: 1-Phenyl-3-(propan-2-yl)-1,2-dihydropyrazol-5-one and 1-Phenyl-3-(propan-2-yl)-1H-pyrazol-5-ol
• Authors of publication: KAPOOR, Kamini; GUPTA, Vivek K.; VYAS, Poorvesh M.; JOSHI, Mihir J.; TADA, Satish D.; SAROTHIA, Satish M.; JOSHI, H. S.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 59
• a: 11.1593 ± 0.0003 Å
• b: 11.2247 ± 0.0003 Å
• c: 14.114 ± 0.0004 Å
• α: 73.333 ± 0.003°
• β: 88.286 ± 0.002°
• γ: 82.767 ± 0.002°
• Cell volume: 1680.13 ± 0.08 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: 0.0556
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No