Information card for entry 2228756

Structure parameters

• Chemical name: 3-(5-Methyl-3-phenyl-1<i>H</i>-pyrazol-1-yl)propanamide monohydrate
• Formula: C13 H17 N3 O2
• Calculated formula: C13 H17 N3 O2
• SMILES: O=C(N)CCn1nc(cc1C)c1ccccc1.O
• Title of publication: 3-(5-Methyl-3-phenyl-1<i>H</i>-pyrazol-1-yl)propanamide monohydrate
• Authors of publication: Chen, Shu-Jiao; Zhang, Jian-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o47
• a: 6.5482 ± 0.0013 Å
• b: 12.609 ± 0.003 Å
• c: 16.606 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1371.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes