Information card for entry 2004169

Structure parameters

• Common name: II
• Chemical name: 4,6-Dimethoxy-3-methyl-dihydrotriazine-2-one
• Formula: C6 H9 N3 O3
• Calculated formula: C6 H9 N3 O3
• SMILES: O=c1nc(OC)nc(OC)n1C
• 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: 13.529 ± 0.008 Å
• b: 14.323 ± 0.008 Å
• c: 8.447 ± 0.004 Å
• α: 90°
• β: 91.93 ± 0.02°
• γ: 90°
• Cell volume: 1635.9 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.1853
• Weighted residual factors for significantly intense reflections: 0.16
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.232
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No