Information card for entry 2014299

Structure parameters

• Chemical name: 1-n-decyl-4-hydroxyimino-3-methyl-1H-pyrazol-5(4H)-one
• Formula: C14 H25 N3 O2
• Calculated formula: C14 H25 N3 O2
• SMILES: C1(=NN(C(=O)C1=NO)CCCCCCCCCC)C
• Title of publication: An oximino tautomer of 1-<i>n</i>-decyl-4-hydroxyimino-3-methyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Julio Belmar; Claudio Jiménez; Leandro Ortiz; María Teresa Garland; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o76 - o78
• a: 17.948 ± 0.004 Å
• b: 8.2512 ± 0.0017 Å
• c: 10.762 ± 0.002 Å
• α: 90°
• β: 90.461 ± 0.004°
• γ: 90°
• Cell volume: 1593.7 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.1369
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes