Information card for entry 2012462

Structure parameters

• Chemical name: 5-(3-(4-chlorophenyl)-2-propenylidene]-2,2-dimethyl-[1,3] dioxane-4,6-dione
• Formula: C15 H13 Cl O4
• Calculated formula: C15 H13 Cl O4
• 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: 7.2648 ± 0.0002 Å
• b: 7.4705 ± 0.0003 Å
• c: 13.5855 ± 0.0006 Å
• α: 90.1799 ± 0.0013°
• β: 99.8452 ± 0.0014°
• γ: 109.576 ± 0.003°
• Cell volume: 683.01 ± 0.05 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0762
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes