Information card for entry 7154396

Structure parameters

• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: O[C@H]1C(=O)C(=C(OC)[C@H]([C@@H]1Cc1ccccc1)C)OC.O[C@@H]1C(=O)C(=C(OC)[C@@H]([C@H]1Cc1ccccc1)C)OC
• Title of publication: A short synthesis of (±)-antroquinonol in an unusual scaffold of 4-hydroxy-2-cyclohexenone.
• Authors of publication: Hsu, Che-Sheng; Chou, Ho-Hsuan; Fang, Jim-Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5510 - 5519
• a: 9.8399 ± 0.0006 Å
• b: 5.2999 ± 0.0003 Å
• c: 28.511 ± 0.0016 Å
• α: 90°
• β: 98.305 ± 0.006°
• γ: 90°
• Cell volume: 1471.27 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No