Information card for entry 2004461

Structure parameters

• Chemical name: 6-amino-4-methoxy-2-methylthiopyrimidine
• Formula: C6 H9 N3 O S
• Calculated formula: C6 H9 N3 O S
• SMILES: n1c(SC)nc(OC)cc1N
• Title of publication: 6-Amino-4-methoxy-2-methylthiopyrimidine
• Authors of publication: Low, J. N.; Ferguson, G.; Godino, M. L.; Cobo, J.; Lopez, R.; Melguizo, M.; Nogueras, M.; Sanchez, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 418 - 420
• a: 7.519 ± 0.004 Å
• b: 14.202 ± 0.003 Å
• c: 7.885 ± 0.003 Å
• α: 90°
• β: 109.26 ± 0.04°
• γ: 90°
• Cell volume: 794.9 ± 0.6 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0872
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections: 0.1636
• Weighted residual factors for significantly intense reflections: 0.1533
• Goodness-of-fit parameter for all reflections: 1.003
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No