Information card for entry 2010205

Structure parameters

• Chemical name: Methyl (Z)-3-(4,6-dimethylpyrimidinyl-2)amino-2-(1-methoxy- -1-methylthio)methyleneaminopropenoate
• Formula: C13 H18 N4 O3 S
• Calculated formula: C13 H18 N4 O3 S
• SMILES: COC(=O)C(=C/Nc1nc(C)cc(n1)C)/N=C(\SC)OC
• Title of publication: Three substituted 3-aminopropenoates
• Authors of publication: Sinur, Amalija; Golič, Ljubo; Stanovnik, Branko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1842 - 1846
• a: 8.3383 ± 0.0007 Å
• b: 9.4365 ± 0.0007 Å
• c: 10.5925 ± 0.0008 Å
• α: 71.904 ± 0.007°
• β: 88.558 ± 0.007°
• γ: 81.614 ± 0.008°
• Cell volume: 783.59 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.06
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for all reflections: 0.983
• Goodness-of-fit parameter for significantly intense reflections: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No