Information card for entry 2203867

Structure parameters

• Formula: C9 H14 N2 O2 S
• Calculated formula: C9 H14 N2 O2 S
• SMILES: s1c(nc(c1C(=O)OCC)C(C)C)N
• Title of publication: Ethyl 2-amino-4-isopropyl-1,3-thiazole-5-carboxylate
• Authors of publication: Kennedy, Alan R.; Khalaf, Abedawn I.; Suckling, Colin J.; Waigh, Roger D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1188 - o1190
• a: 7.8757 ± 0.001 Å
• b: 9.108 ± 0.0011 Å
• c: 15.8434 ± 0.0012 Å
• α: 90°
• β: 100.853 ± 0.009°
• γ: 90°
• Cell volume: 1116.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes