Information card for entry 7153406

Structure parameters

• Formula: C14 H20 O2 S
• Calculated formula: C14 H20 O2 S
• SMILES: S(=O)(c1ccccc1)/C=C\[C@H](O)CCCCC
• Title of publication: Studies on highly regio- and stereoselective hydration of 1,2-allenylic sulfoxides.
• Authors of publication: Fang, Zhao; Zhou, Chao; Fu, Chunling; Ma, Shengming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4554 - 4561
• a: 8.9143 ± 0.001 Å
• b: 6.083 ± 0.0007 Å
• c: 13.2938 ± 0.0015 Å
• α: 90°
• β: 93.159 ± 0.003°
• γ: 90°
• Cell volume: 719.77 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No