Information card for entry 8104955

Structure parameters

• Formula: C15 H20 O2 S
• Calculated formula: C15 H20 O2 S
• Title of publication: Crystal structure of (E)-3-((4-(tert-butyl)phenyl)thio)-4-hydroxypent-3-en-2-one, C15H20O2S
• Authors of publication: Dong, Le; Guo, Ya-Fei; Ma, Jun-Ying; Wang, Jun-Ling; Feng, Shu-Xiao; Huo, Hui-Kang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 1
• Pages of publication: 37 - 39
• a: 12.852 ± 0.0008 Å
• b: 10.5864 ± 0.0008 Å
• c: 11.2202 ± 0.0007 Å
• α: 90°
• β: 104.375 ± 0.007°
• γ: 90°
• Cell volume: 1478.79 ± 0.18 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.082
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No