Information card for entry 2223838

Structure parameters

• Chemical name: 2,2,6-Trimethyl-5-[2-(4-methylphenyl)ethynyl]-4<i>H</i>-1,3-dioxin-4-one
• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O=C1OC(OC(=C1C#Cc1ccc(C)cc1)C)(C)C
• Title of publication: 2,2,6-Trimethyl-5-[2-(4-methylphenyl)ethynyl]-4<i>H</i>-1,3-dioxin-4-one
• Authors of publication: Caracelli, Ignez; Zukerman-Schpector, Julio; Vieira, Adriano S.; Stefani, Hélio A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2736
• a: 14.8486 ± 0.0015 Å
• b: 9.621 ± 0.001 Å
• c: 18.9438 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2706.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes