Information card for entry 7205021

Structure parameters

• Formula: C8 H13 N O5 S
• Calculated formula: C8 H13 N O5 S
• SMILES: S1(=O)C[C@H](N[C@@H](C1)C(=O)OC)C(=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: 9.2817 ± 0.0015 Å
• b: 10.5236 ± 0.0017 Å
• c: 10.5688 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1032.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0223
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No