Information card for entry 2004170

Structure parameters

• Common name: III
• Chemical name: 6-Methoxy-3,5-dimethyl-tetrahydrotriazine-2,4,-dione
• Formula: C6 H9 N3 O3
• Calculated formula: C6 H9 N3 O3
• SMILES: O=C1N=C(OC)N(C(=O)N1C)C
• Title of publication: 4,6-Dimethoxy-3-methyl-1,3,5-triazin-2(3<i>H</i>)-one and 6-Methoxy-3,5-dimethyl-1,3,5-triazine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Handelsman-Benory, E.; Botoshansky, M.; Kaftory, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2421 - 2424
• a: 8.362 ± 0.004 Å
• b: 14.356 ± 0.008 Å
• c: 7.168 ± 0.004 Å
• α: 90°
• β: 114.41 ± 0.02°
• γ: 90°
• Cell volume: 783.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for all reflections: 0.1986
• Weighted residual factors for significantly intense reflections: 0.167
• Goodness-of-fit parameter for all reflections: 1.13
• Goodness-of-fit parameter for significantly intense reflections: 1.241
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No