Information card for entry 7153405

Structure parameters

• Formula: C2.33 H3.33 O0.33 S0.17
• Calculated formula: C2.33333 H3.33333 O0.333333 S0.166667
• SMILES: S(=O)(/C=C\[C@H](O)CCCCC)c1ccccc1
• 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: 5.4734 ± 0.0006 Å
• b: 9.0484 ± 0.001 Å
• c: 14.9986 ± 0.0018 Å
• α: 83.446 ± 0.005°
• β: 89.906 ± 0.005°
• γ: 89.581 ± 0.004°
• Cell volume: 737.94 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1844
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No