Information card for entry 2241161

Structure parameters

• Chemical name: 5-[4-(Diethylamino)phenylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C17 H21 N O4
• Calculated formula: C17 H21 N O4
• SMILES: O1C(=O)C(=Cc2ccc(N(CC)CC)cc2)C(=O)OC1(C)C
• Title of publication: Crystal structure of 5-[4-(diethylamino)phenylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Stepina, Egija; Stepanovs, Dmitrijs; Mierina, Inese; Jure, Mara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1242 - 1244
• a: 7.8662 ± 0.0002 Å
• b: 11.4601 ± 0.0003 Å
• c: 18.1517 ± 0.0006 Å
• α: 90°
• β: 96.858 ± 0.001°
• γ: 90°
• Cell volume: 1624.62 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.112
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes