Information card for entry 7152648

Structure parameters

• Formula: C16 H15 N O9
• Calculated formula: C16 H15 N O9
• SMILES: C1(=O)c2cc(cc(c2C(=O)C2=C1[C@@H]([C@](C)(OC2)O)ON(=O)=O)OC)OC.C1(=O)c2cc(cc(c2C(=O)C2=C1[C@H]([C@@](C)(OC2)O)ON(=O)=O)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: 13.913 ± 0.004 Å
• b: 13.475 ± 0.004 Å
• c: 8.404 ± 0.003 Å
• α: 90°
• β: 94.246 ± 0.009°
• γ: 90°
• Cell volume: 1571.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1857
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No