Information card for entry 4024102

Structure parameters

• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: C1(=CC(=O)[C@]([C@H]2[C@@H]1[C@@H]1C(=O)[C@@]([C@H]2C=C1C)(O)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: 8.521 ± 0.002 Å
• b: 9.176 ± 0.001 Å
• c: 17.747 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No