Information card for entry 2226332

Structure parameters

• Chemical name: 5-Ethyl-4-methyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C6 H10 N2 O
• Calculated formula: C6 H10 N2 O
• SMILES: O=C1NNC(=C1C)CC
• Title of publication: 5-Ethyl-4-methyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1357 - o1358
• a: 8.374 ± 0.002 Å
• b: 7.2881 ± 0.0016 Å
• c: 11.3 ± 0.003 Å
• α: 90°
• β: 109.955 ± 0.005°
• γ: 90°
• Cell volume: 648.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes