Information card for entry 2102808

Structure parameters

• Chemical name: 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: O=C1OC(C)(C)OC(=O)C1=CNc1ccccc1
• Title of publication: <i>Ab initio</i> structure determination of 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory powder data ‒ a combined use of X-ray, molecular and solid-state DFT study
• Authors of publication: Ľubomír Smrčok; Vladimír Jorík; Eva Scholtzovaá; Viktor Milata
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: 477 - 484
• a: 10.6031 Å
• b: 11.5968 Å
• c: 5.5032 Å
• α: 97.879°
• β: 103.891°
• γ: 71.457°
• Cell volume: 621.434 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Diffraction radiation wavelength: 1.78892 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No