Information card for entry 2205374

Structure parameters

• Chemical name: 1-(hydroxymethyl)-3,5-dimethylpyrazole
• Formula: C6 H10 N2 O
• Calculated formula: C6 H10 N2 O
• SMILES: OCn1nc(cc1C)C
• Title of publication: 1-(Hydroxymethyl)-3,5-dimethylpyrazole
• Authors of publication: Radosavljević Evans, Ivana; Mészáros Szécsényi, Katalin; Leovac, Vukadin, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o625 - o626
• a: 7.2877 ± 0.0002 Å
• b: 11.9265 ± 0.0003 Å
• c: 8.1586 ± 0.0002 Å
• α: 90°
• β: 107.396 ± 0.001°
• γ: 90°
• Cell volume: 676.68 ± 0.03 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes