Information card for entry 4026715

Structure parameters

• Formula: C13 H16 O5
• Calculated formula: C13 H16 O5
• SMILES: O[C@]1([C@H]2[C@@H]3OC(=O)O[C@@H]3[C@@H](C1=O)C(=C2)C(C)C)C.O[C@@]1([C@@H]2[C@H]3OC(=O)O[C@H]3[C@H](C1=O)C(=C2)C(C)C)C
• Title of publication: Microwave-Based Reaction Screening: Tandem Retro-Diels-Alder/Diels-Alder Cycloadditions of o-Quinol Dimers
• Authors of publication: Suwei Dong; Katharine J. Cahill; Moon-Il Kang; Nancy H. Colburn; Curtis J. Henrich; Jennifer A. Wilson; John A. Beutler; Richard P. Johnson; John A. Porco
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8944 - 8954
• a: 6.7764 ± 0.0003 Å
• b: 11.7822 ± 0.0005 Å
• c: 15.276 ± 0.0007 Å
• α: 90°
• β: 96.075 ± 0.001°
• γ: 90°
• Cell volume: 1212.8 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No