Information card for entry 7204187

Structure parameters

• Formula: C8 H14 O3 S
• Calculated formula: C8 H14 O3 S
• SMILES: S1[C@H]([C@@H](O)CCC1)C(=O)OCC
• Title of publication: Synthesis and evaluation of a broad range of chiral sulfides for asymmetric sulfur ylide epoxidation of aldehydes
• Authors of publication: Varinder K. Aggarwal; Rémy Angelaud; Dominique Bihan; Paul Blackburn; Robin Fieldhouse; Silvia J. Fonquerna; Gair D. Ford; George Hynd; Elfyn Jones; Ray V. H. Jones; Philippe Jubault; Matthew J. Palmer; Paul D. Ratcliffe; Harry Adams
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2604 - 2622
• a: 5.2525 ± 0.0019 Å
• b: 10.029 ± 0.004 Å
• c: 17.826 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 939 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No