Information card for entry 2220785

Structure parameters

• Chemical name: 8,8-Diethyl-1,4,5,8-tetrahydronaphthalene-1,4,5-trione
• Formula: C14 H14 O3
• Calculated formula: C14 H14 O3
• SMILES: CCC1(CC)C=CC(=O)C2=C1C(=O)C=CC2=O
• Title of publication: 8,8-Diethyl-1,4,5,8-tetrahydronaphthalene-1,4,5-trione
• Authors of publication: Vega, Andrés; Ramirez-Rodríguez, Oney; Martínez-Cifuentes, Maximiliano; Ibañez, Andrés; Araya-Maturana, Ramiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o345
• a: 12.7454 ± 0.0008 Å
• b: 10.8015 ± 0.0007 Å
• c: 8.8598 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1219.72 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes