Information card for entry 7205022

Structure parameters

• Formula: C8 H13 N O5 S
• Calculated formula: C8 H13 N O5 S
• SMILES: C1S(=O)C[C@H](C(=O)OC)N[C@@H]1C(=O)OC
• Title of publication: Stereochemical and conformational consequences of the oxidation of 1,4-thiazane-3,5-dicarboxylates
• Authors of publication: Hutton, Craig A.; Jaber, Rania; Otaegui, Michelle; Turner, Jennifer J.; Turner, Peter; White, Jonathan M.; Bacskay, George B.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 1066
• a: 19.486 ± 0.003 Å
• b: 8.35 ± 0.0014 Å
• c: 6.557 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1066.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No