Information card for entry 4105361

Structure parameters

• Chemical name: rac-(1R,4S,6R)-4,6-Dimethyl-2-(propan-2-ylidene)-1,3-dithiane-1-oxide
• Formula: C9 H16 O S2
• Calculated formula: C9 H16 O S2
• SMILES: S1(=O)C(=C(C)C)S[C@H](C[C@H]1C)C.S1(=O)C(=C(C)C)S[C@@H](C[C@@H]1C)C
• Title of publication: Stereoelectronic Effects in Vinyl Sulfoxides
• Authors of publication: Roland Ulshöfer; Joachim Podlech
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16618 - 16619
• a: 9.669 Å
• b: 11.802 Å
• c: 10.02 Å
• α: 90°
• β: 111.59°
• γ: 90°
• Cell volume: 1063.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No