Information card for entry 2203214

Structure parameters

• Common name: 3-Methyl-3-Pyrazolin-5-one
• Chemical name: 3-Methyl-3-Pyrazolin-5-one
• Formula: C4 H6 N2 O
• Calculated formula: C4 H6 N2 O
• SMILES: O=C1NNC(C)=C1
• Title of publication: 3-Methyl-3-pyrazolin-5-one
• Authors of publication: Zhenfeng Zhang; Shuo Jin; Siqian Wang; Bo Liu; Jianping Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o315 - o316
• a: 11.722 ± 0.002 Å
• b: 16.945 ± 0.003 Å
• c: 9.898 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1966 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes