Information card for entry 8102827

Structure parameters

• Chemical name: 3-(5-methyl-3-phenyl-1H-pyrazol-1-yl)propanamidemonohydrate, (C~13~H~15~N~3~O^.^H~2~O)
• Formula: C13 H17 N3 O2
• Calculated formula: C13 H17 N3 O2
• SMILES: O=C(N)CCn1nc(c2ccccc2)cc1C.O
• Title of publication: Crystal structure of 3-(5-methyl-3-phenyl-1H-pyrazol-1-yl)propanamide hydrate, C13H15N3O · H2O
• Authors of publication: Cheng-Jun Hao; Yao-Ling Wang; Song-Tao Chen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 727
• a: 6.5482 ± 0.0013 Å
• b: 12.609 ± 0.003 Å
• c: 16.605 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1371 ± 0.5 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: 0.0627
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No