Information card for entry 2233231

Structure parameters

• Chemical name: 5-(3,4-Dimethoxybenzylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• Formula: C15 H16 N2 O5
• Calculated formula: C15 H16 N2 O5
• SMILES: C1(=O)N(C(=O)C(=C\c2cc(c(cc2)OC)OC)\C(=O)N1C)C
• Title of publication: 5-(3,4-Dimethoxybenzylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• Authors of publication: Gohain, Mukut; Muller, Theunis J.; Bezuidenhoudt, Barend C. B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o179
• a: 7.3086 ± 0.0002 Å
• b: 8.4033 ± 0.0003 Å
• c: 11.8705 ± 0.0005 Å
• α: 82.5685 ± 0.0018°
• β: 77.6686 ± 0.0017°
• γ: 71.1469 ± 0.0015°
• Cell volume: 672.58 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes