Information card for entry 2222139

Structure parameters

• Chemical name: 5-[(3,4-Dimethoxybenzyl)aminomethylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C15 H17 N O6
• Calculated formula: C15 H17 N O6
• SMILES: O1C(OC(=O)C(C1=O)=CNc1cc(OC)c(OC)cc1)(C)C
• Title of publication: 5-[(3,4-Dimethoxybenzyl)aminomethylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Li, Rui; Shi, Jian-You; Ding, Zhen-Yu; Wei, Yu-Quan; Ding, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1298 - o1299
• a: 6.27 ± 0.004 Å
• b: 12.486 ± 0.004 Å
• c: 19.529 ± 0.005 Å
• α: 90°
• β: 106.31 ± 0.03°
• γ: 90°
• Cell volume: 1467.3 ± 1.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0977
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes