Information card for entry 7154401

Structure parameters

• Formula: C18 H24 O5
• Calculated formula: C18 H24 O5
• SMILES: O=C1C(=C(OC)C(OC)(OC)[C@H]([C@H]1Cc1ccccc1)C)OC.O=C1C(=C(OC)C(OC)(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: 11.7297 ± 0.0005 Å
• b: 8.2689 ± 0.0005 Å
• c: 34.713 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3366.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1087
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No