Information card for entry 2217823

Structure parameters

• Chemical name: (3R,5S)-5(3)-carboxy-3,4,5,6-tetrahydro-2<i>H</i>-1,4-thiazin-4-ium- 3(5)-carboxylate
• Formula: C6 H9 N O4 S
• Calculated formula: C6 H9 N O4 S
• SMILES: S1C[C@H]([NH2+][C@H](C1)C(=O)O)C(=O)[O-]
• Title of publication: (3<i>R</i>,5<i>S</i>)-5(3)-Carboxy-3,4,5,6-tetrahydro-2<i>H</i>-1,4-thiazin-4-ium-3(5)-carboxylate
• Authors of publication: Portalone, Gustavo; Cassetta, Alberto; Colapietro, Marcello; Plattner, Susanne Heidi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o636
• a: 6.1641 ± 0.0008 Å
• b: 9.323 ± 0.001 Å
• c: 12.76 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 733.29 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P b n m
• Hall space group symbol: -P 2c 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes