Information card for entry 2222858

Structure parameters

• Chemical name: 2-Amino-5-ethoxycarbonyl-4-methylthiazol-3-ium chloride monohydrate
• Formula: C7 H13 Cl N2 O3 S
• Calculated formula: C7 H13 Cl N2 O3 S
• SMILES: c1(N)[nH+]c(C)c(C(=O)OCC)s1.[Cl-].O
• Title of publication: 2-Amino-5-ethoxycarbonyl-4-methylthiazol-3-ium chloride monohydrate
• Authors of publication: Lin, Jin Rui; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1753
• a: 10.637 ± 0.002 Å
• b: 7.4463 ± 0.0015 Å
• c: 15.082 ± 0.003 Å
• α: 90°
• β: 110.22 ± 0.03°
• γ: 90°
• Cell volume: 1121 ± 0.4 ų
• Cell temperature: 291.5 K
• Ambient diffraction temperature: 291.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes