Information card for entry 2204235

Structure parameters

• Chemical name: Methyl 2-amino-5-isopropyl-1,3-thiazole-4-carboxylate
• Formula: C8 H12 N2 O2 S
• Calculated formula: C8 H12 N2 O2 S
• SMILES: s1c(nc(c1C(C)C)C(=O)OC)N
• Title of publication: Methyl 2-amino-5-isopropyl-1,3-thiazole-4-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: 9
• Pages of publication: o1510 - o1512
• a: 8.4219 ± 0.0013 Å
• b: 9.962 ± 0.0012 Å
• c: 12.4307 ± 0.0015 Å
• α: 90°
• β: 90.916 ± 0.011°
• γ: 90°
• Cell volume: 1042.8 ± 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: 0.098
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes