Information card for entry 2012461

Structure parameters

• Chemical name: 5-(3-(4-methylphenyl)-2-propenylidene]-2,2-dimethyl-[1,3] dioxane-4,6-dione
• Formula: C16 H16 O4
• Calculated formula: C16 H16 O4
• SMILES: O1C(C)(C)OC(=O)C(=C\C=C\c2ccc(C)cc2)\C1=O
• Title of publication: Supramolecular structures of 5-[3-(4-methylphenyl)- and 5-[3-(4-chlorophenyl)-2-propenylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Insuasty, Braulio; Torres, Harlen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o39 - o41
• a: 11.2891 ± 0.0003 Å
• b: 11.4128 ± 0.0004 Å
• c: 13.4504 ± 0.0005 Å
• α: 91.217 ± 0.002°
• β: 114.64 ± 0.003°
• γ: 113.759 ± 0.0015°
• Cell volume: 1403.88 ± 0.1 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes