Information card for entry 1502524

Structure parameters

• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O=C1O[C@@H](Cc2cc(c(c(c12)O)CC=C(C)C)O)C
• Title of publication: Biomimetic total synthesis of angelicoin A and B via a palladium-catalyzed decarboxylative prenylation-aromatization sequence.
• Authors of publication: Anderson, Katie; Calo, Frederick; Pfaffeneder, Toni; White, Andrew J. P.; Barrett, Anthony G. M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5748 - 5750
• a: 10.00787 ± 0.00016 Å
• b: 26.3372 ± 0.0005 Å
• c: 10.8051 ± 0.0002 Å
• α: 90°
• β: 99.8553 ± 0.0016°
• γ: 90°
• Cell volume: 2805.97 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No