Information card for entry 2200360

Structure parameters

• Chemical name: 3-Methyl-4-(7-methylthiazolo[3,2-a]pyrimidin-5-yl)-2-phenyl-1H-pyrazol-5-one dihydrate
• Formula: C17 H18 N4 O3 S
• Calculated formula: C17 H18 N4 O3 S
• SMILES: s1c2[n](cc1)c(cc(n2)C)[C@@H]1C(=O)N(N=C1C)c1ccccc1.O.O
• Title of publication: 3-Methyl-4-(7-methylthiazolo[3,2-<i>a</i>]pyrimidin-5-yl)-2-phenyl-1<i>H</i>-pyrazol-5-one dihydrate
• Authors of publication: Djerrari, B.; Essassi, E. M.; Fifani, J.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o500 - o501
• a: 10.0535 ± 0.0002 Å
• b: 10.9029 ± 0.0003 Å
• c: 15.4808 ± 0.0005 Å
• α: 90 ± 0.01°
• β: 90 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 1696.89 ± 0.08 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• 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: 0.056
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections: 1.857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes