Information card for entry 2001718

Structure parameters

• Formula: C6 H11 N O5 S
• Calculated formula: C6 H11 N O5 S
• Title of publication: (3<i>R</i>,5<i>R</i>)-Tetrahydro-2<i>H</i>-1,4-thiazine-3,5-dicarboxylic acid monohydrate
• Authors of publication: Portalone, G.; Cassetta, A.; Pagani Zecchini, G.; Torrini, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 976 - 978
• a: 6.104 ± 0.001 Å
• b: 8.933 ± 0.003 Å
• c: 16.062 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 875.8 ± 0.4 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.069
• Goodness-of-fit parameter for significantly intense reflections: 0.214
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No