Information card for entry 7152649

Structure parameters

• Formula: C17 H16 O6
• Calculated formula: C17 H16 O6
• SMILES: c1(c2C(=O)C(=CC(=O)c2c(c2c1C=C(C)OC2)OC)OC)OC
• Title of publication: The synthesis of the pyranonaphthoquinones dehydroherbarin and anhydrofusarubin using Wacker oxidation methodology as a key step and other unexpected oxidation reactions with ceric ammonium nitrate and salcomine.
• Authors of publication: Pillay, Adushan; Rousseau, Amanda L.; Fernandes, Manuel A.; de Koning, Charles B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 38
• Pages of publication: 7809 - 7819
• a: 8.4652 ± 0.0002 Å
• b: 9.605 ± 0.0002 Å
• c: 9.634 ± 0.0002 Å
• α: 111.536 ± 0.001°
• β: 90.649 ± 0.002°
• γ: 98.224 ± 0.002°
• Cell volume: 719.41 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No