Information card for entry 4024103

Structure parameters

• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: [C@H]12C(=CC(=O)[C@@]([C@H]1[C@H]1C=C([C@@H]2C(=O)[C@]1(O)C(C)C)C)(C(C)C)O)C.[C@@H]12C(=CC(=O)[C@]([C@@H]1[C@@H]1C=C([C@H]2C(=O)[C@@]1(O)C(C)C)C)(C(C)C)O)C
• Title of publication: Efficient Access to Orthoquinols and Their [4 + 2] Cyclodimers via SIBX-Mediated Hydroxylative Phenol Dearomatization
• Authors of publication: Nathalie Lebrasseur; Julien Gagnepain; Aurélie Ozanne-Beaudenon; Jean-Michel Léger; Stéphane Quideau
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6280 - 6283
• a: 10.143 ± 0.0006 Å
• b: 21.7743 ± 0.0013 Å
• c: 8.3134 ± 0.0006 Å
• α: 90°
• β: 105.954 ± 0.004°
• γ: 90°
• Cell volume: 1765.3 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0949
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2378
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No