Information card for entry 2015601

Structure parameters

• Chemical name: 1-n-hexyl-5-hydroxy-3-phenyl-1H-pyrazole
• Formula: C15 H20 N2 O
• Calculated formula: C15 H20 N2 O
• SMILES: Oc1n(nc(c2ccccc2)c1)CCCCCC
• Title of publication: A unique tautomer of 1-<i>n</i>-hexyl-3-phenyl-1<i>H</i>-pyrazol-5-ol
• Authors of publication: Julio Belmar; Claudio Jiménez; C. Ruiz-Pérez; F. S. Delgado; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o599 - o601
• a: 10.0979 ± 0.0004 Å
• b: 13.4026 ± 0.0007 Å
• c: 10.6047 ± 0.0004 Å
• α: 90°
• β: 109.479 ± 0.003°
• γ: 90°
• Cell volume: 1353.07 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes