Information card for entry 2228815

Structure parameters

• Chemical name: (5-Hydroxy-3-methyl-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)(pyridin-4-yl)methanone monohydrate
• Formula: C16 H17 N3 O3
• Calculated formula: C16 H17 N3 O3
• SMILES: OC1(N(N=C(C1)C)C(=O)c1ccncc1)c1ccccc1.O
• Title of publication: (5-Hydroxy-3-methyl-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)(pyridin-4-yl)methanone monohydrate
• Authors of publication: Kargar, Hadi; Kia, Reza; Froozandeh, Fatemeh; Hossaini Sadr, Moayad; Tahir, Muhammad Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o209
• a: 16.9676 ± 0.001 Å
• b: 7.0266 ± 0.0005 Å
• c: 12.6135 ± 0.0006 Å
• α: 90°
• β: 93.004 ± 0.003°
• γ: 90°
• Cell volume: 1501.77 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes