Information card for entry 2104650

Structure parameters

• Common name: L-Cysteic acid monohydrate
• Formula: C3 H9 N O6 S
• Calculated formula: C3 H9 N O6 S
• SMILES: S(=O)(=O)([O-])C[C@H]([NH3+])C(=O)O.O
• Title of publication: Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition
• Authors of publication: Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: 731 - 748
• a: 6.9233 ± 0.0002 Å
• b: 19.0222 ± 0.0005 Å
• c: 5.303 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 698.39 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0324
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes