Information card for entry 1571767

Structure parameters

• Common name: (<i>S</i>)-2-Carboxyethyl <i>L</i>-cysteinyl sulfone
• Chemical name: (2<i>S</i>)-2-Azaniumyl-3-[(2-carboxyethane)sulfonyl]propanoate
• Formula: C6 H11 N O6 S
• Calculated formula: C6 H11 N O6 S
• SMILES: S(=O)(=O)(CCC(=O)O)C[C@@H](C(=O)[O-])[NH3+]
• Title of publication: (S)-2-Carboxyethyl L-cysteinyl sulfone
• Authors of publication: Waters, James K.; Kelley, Steven P.; Mossine, Valeri V.; Mawhinney, Thomas P.
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 5
• Pages of publication: x240480
• a: 4.8838 ± 0.0002 Å
• b: 18.3867 ± 0.0007 Å
• c: 5.1522 ± 0.0002 Å
• α: 90°
• β: 110.325 ± 0.0016°
• γ: 90°
• Cell volume: 433.85 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No