Information card for entry 2311843

Structure parameters

• Chemical name: 5-[4-(Diethylamino)benzyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C17 H23 N O4
• Calculated formula: C17 H23 N O4
• SMILES: O=C1OC(OC([O-])=C1Cc1ccc([NH+](CC)CC)cc1)(C)C
• 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: 15.0721 ± 0.0004 Å
• b: 11.3109 ± 0.0003 Å
• c: 19.4443 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3314.85 ± 0.14 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• 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: 0.0788
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No