Information card for entry 2004339

Structure parameters

• Chemical name: 2-amino-4,5-dicarbomethoxy-6-methylthiopyridine
• Formula: C10 H12 N2 O4 S
• Calculated formula: C10 H12 N2 O4 S
• SMILES: n1c(N)cc(C(=O)OC)c(C(=O)OC)c1SC
• Title of publication: 2-Amino-6-methoxy-4,5-di(methoxycarbonyl)pyridine and 2-Amino-4,5-di(methoxycarbonyl)-6-methylthiopyridine
• Authors of publication: Low, J. N.; Ferguson, G.; Cobo, J.; Melguizo, M.; Nogueras, M.; Sánchez, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 143 - 145
• a: 8.072 ± 0.001 Å
• b: 8.6448 ± 0.0014 Å
• c: 8.99 ± 0.002 Å
• α: 94.35 ± 0.02°
• β: 111.133 ± 0.013°
• γ: 91.703 ± 0.013°
• Cell volume: 582.35 ± 0.18 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.0922
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No