Information card for entry 2223464

Structure parameters

• Chemical name: 3-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)propanamide
• Formula: C8 H13 N3 O
• Calculated formula: C8 H13 N3 O
• SMILES: O=C(N)CCn1nc(cc1C)C
• Title of publication: 3-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)propanamide
• Authors of publication: Zhang, Jian-Feng; Huang, Feng; Chen, Shu-Jiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2442
• a: 14.452 ± 0.005 Å
• b: 33.39 ± 0.007 Å
• c: 7.4354 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3588 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes