Information card for entry 2205530

Structure parameters

• Chemical name: Diethyl 2-aminothiazole-4,5-dicarboxylate hemihydrate
• Formula: C9 H13 N2 O4.5 S
• Calculated formula: C9 H13 N2 O4.5 S
• SMILES: s1c(N)nc(c1C(=O)OCC)C(=O)OCC.O
• Title of publication: Diethyl 2-aminothiazole-4,5-dicarboxylate hemihydrate
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o824 - o826
• a: 16.7835 ± 0.0004 Å
• b: 8.458 ± 0.0002 Å
• c: 18.0373 ± 0.0005 Å
• α: 90°
• β: 111.653 ± 0.001°
• γ: 90°
• Cell volume: 2379.8 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes