Information card for entry 7150271

Structure parameters

• Common name: alboatrin
• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: O1C[C@@H]([C@H]2Cc3c(cc(cc3O[C@@]12C)O)C)C.O1C[C@H]([C@@H]2Cc3c(cc(cc3O[C@]12C)O)C)C
• Title of publication: A new and efficient method for o-quinone methide intermediate generation: application to the biomimetic synthesis of the benzopyran derived natural products (+/-)-lucidene and (+/-)-alboatrin.
• Authors of publication: Rodriguez, Raphaël; Moses, John E.; Adlington, Robert M.; Baldwin, Jack E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 19
• Pages of publication: 3488 - 3495
• a: 8.8435 ± 0.0003 Å
• b: 13.404 ± 0.0005 Å
• c: 10.6982 ± 0.0003 Å
• α: 90°
• β: 105.571 ± 0.0018°
• γ: 90°
• Cell volume: 1221.6 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0569
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No