Information card for entry 2230225

Structure parameters

• Chemical name: <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4- yl)formamide
• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: O=C1N(N(C(=C1NC=O)C)C)c1ccccc1
• Title of publication: <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)formamide
• Authors of publication: Wang, Hao-Wei; Yang, Ming-Ming; Lu, Qi-Sheng; Li, Fang-Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1310
• a: 8.422 ± 0.0017 Å
• b: 9.295 ± 0.0019 Å
• c: 14.501 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1135.2 ± 0.4 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: 0.1026
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes