Information card for entry 7151165

Structure parameters

• Formula: C12 H12 O4 S
• Calculated formula: C12 H12 O4 S
• SMILES: S(C(=O)[C@H]1OC(=O)O[C@H]1C)c1ccc(cc1)C
• Title of publication: Stereoselective synthesis of 2,3-difunctionalised thioesters using nucleophilic epoxidation of 1-arylthio-1-nitroalkenes.
• Authors of publication: Evans, Lyndsay Ann; Adams, Harry; Barber, Christopher G.; Caggiano, Lorenzo; Jackson, Richard F. W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 3156 - 3163
• a: 7.5636 ± 0.0011 Å
• b: 10.4554 ± 0.0016 Å
• c: 15.375 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1215.9 ± 0.3 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: 0.0398
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No