Information card for entry 7154397

Structure parameters

• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: O[C@@H]1C(=C(OC)C(=O)[C@@H]([C@H]1Cc1ccccc1)C)OC.O[C@H]1C(=C(OC)C(=O)[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: 11.0565 ± 0.0007 Å
• b: 25.7976 ± 0.0011 Å
• c: 5.1911 ± 0.0003 Å
• α: 90°
• β: 103.206 ± 0.007°
• γ: 90°
• Cell volume: 1441.51 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No