Information card for entry 2226333

Structure parameters

• Chemical name: 5-Pentyl-4-phenylsulfonyl-1<i>H</i>-pyrazol-3-ol
• Formula: C14 H18 N2 O3 S
• Calculated formula: C14 H18 N2 O3 S
• SMILES: S(=O)(=O)(c1ccccc1)c1c(O)n[nH]c1CCCCC
• Title of publication: 5-Pentyl-4-phenylsulfonyl-1<i>H</i>-pyrazol-3-ol
• 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: o1482 - o1483
• a: 10.3425 ± 0.0003 Å
• b: 11.2963 ± 0.0003 Å
• c: 12.8911 ± 0.0003 Å
• α: 90°
• β: 107.419 ± 0.001°
• γ: 90°
• Cell volume: 1437.03 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes