Information card for entry 2013545

Structure parameters

• Chemical name: 3-(4,6-dimethoxy-1,3,5-triazin-2-yloxy)-2-methylphenol
• Formula: C12 H13 N3 O4
• Calculated formula: C12 H13 N3 O4
• SMILES: O(c1nc(Oc2c(c(O)ccc2)C)nc(OC)n1)C
• Title of publication: Derivatives of 2,4-dimethoxy-1,3,5-triazine
• Authors of publication: Natalya Fridman; Moshe Kapon; Menahem Kaftory
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o687 - o689
• a: 7.386 ± 0.002 Å
• b: 9.718 ± 0.002 Å
• c: 9.868 ± 0.002 Å
• α: 108.73 ± 0.02°
• β: 93.36 ± 0.02°
• γ: 109.67 ± 0.02°
• Cell volume: 620.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes