Information card for entry 2202818

Structure parameters

• Formula: C4 H12 N2 O5 S
• Calculated formula: C4 H12 N2 O5 S
• SMILES: S1CC([NH+]=C1N)C(=O)[O-].O.O.O
• Title of publication: <small>DL</small>-2-Amino-2-thiazoline-4-carboxylic acid trihydrate
• Authors of publication: Richeng Xuan; Weixiao Hu; Zhongyu Yang; Rirong Xuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1707 - o1709
• a: 8.0835 ± 0.0004 Å
• b: 8.1546 ± 0.0003 Å
• c: 13.7591 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 906.97 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P 21 a b
• Hall space group symbol: P -2b 2a
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes