Information card for entry 1502525

Structure parameters

• Formula: C14 H14 O6
• Calculated formula: C14 H14 O6
• SMILES: C1(=O)OC(Oc2cc(c3C(=O)O[C@@H](Cc3c12)C)O)(C)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: 7.72443 ± 0.00017 Å
• b: 8.2531 ± 0.0003 Å
• c: 19.2848 ± 0.0007 Å
• α: 90°
• β: 96.121 ± 0.003°
• γ: 90°
• Cell volume: 1222.41 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No