Information card for entry 2229140

Structure parameters

• Chemical name: 3-Isobutyl-4-phenylsulfanyl-1<i>H</i>-pyrazol-5-ol
• Formula: C13 H16 N2 O S
• Calculated formula: C13 H16 N2 O S
• Title of publication: 3-Isobutyl-4-phenylsulfanyl-1<i>H</i>-pyrazol-5-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: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o463 - o464
• a: 20.7342 ± 0.0006 Å
• b: 11.132 ± 0.0003 Å
• c: 23.1608 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5345.8 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1308
• 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: Yes
• Has Fobs: Yes