Information card for entry 2311844

Structure parameters

• Chemical name: 2,2-Dimethyl-5-(2,4,6-trimethoxybenzyl)-1,3-dioxane-4,6-dione
• Formula: C16 H20 O7
• Calculated formula: C16 H20 O7
• SMILES: O1C(=O)C(C(=O)OC1(C)C)Cc1c(OC)cc(OC)cc1OC
• Title of publication: Zwitterionic and free forms of arylmethyl Meldrum's acids.
• Authors of publication: Mierina, Inese; Mishnev, Anatoly; Jure, Mara
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 9
• Pages of publication: 752 - 758
• a: 9.8128 ± 0.0002 Å
• b: 10.0235 ± 0.0002 Å
• c: 30.4669 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2996.68 ± 0.1 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No