Information card for entry 7151167

Structure parameters

• Formula: C12 H13 N O3 S
• Calculated formula: C12 H13 N O3 S
• SMILES: S(C(=O)[C@@H]1OC(=O)N[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: 5.249 ± 0.003 Å
• b: 5.794 ± 0.003 Å
• c: 20.357 ± 0.012 Å
• α: 90°
• β: 94.212 ± 0.01°
• γ: 90°
• Cell volume: 617.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No