Information card for entry 7118970

Structure parameters

• Formula: C30 H40 O4 S
• Calculated formula: C30 H39 O4 S
• SMILES: S(C[C@](C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@@]2(C(=O)CC[C@@H]32)C)C1)C)(O)C)c1ccc(cc1)C
• Title of publication: Auto-oxidative hydroxysulfenylation of alkenes
• Authors of publication: Congde Huo; Yajun Wang; Yong Yuan; Fengjuan Chen; Jing Tang
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7233
• a: 13.5064 ± 0.0008 Å
• b: 5.8689 ± 0.0004 Å
• c: 17.8643 ± 0.0015 Å
• α: 90°
• β: 102.617 ± 0.007°
• γ: 90°
• Cell volume: 1381.87 ± 0.17 ų
• Cell temperature: 273.77 ± 0.1 K
• Ambient diffraction temperature: 273.77 ± 0.1 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: 0.1102
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No