Information card for entry 1548678

Structure parameters

• Chemical name: 1-Carboxy-2-hydroxypropan-1-aminium 4-methylbenzenesulfonate monohydrate
• Formula: C11 H19 N O7 S
• Calculated formula: C11 H19 N O7 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[O-].C(=O)([C@H]([C@@H](C)O)[NH3+])O.O
• Title of publication: 1-Carboxy-2-hydroxypropan-1-aminium 4-methylbenzenesulfonate monohydrate
• Authors of publication: Prabu, P.; Thiruvalluvar, A.; Ramachandra Raja, C.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x171848
• a: 8.0762 ± 0.0004 Å
• b: 6.2486 ± 0.0004 Å
• c: 14.5096 ± 0.001 Å
• α: 90°
• β: 92.161 ± 0.002°
• γ: 90°
• Cell volume: 731.71 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0559
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes