Information card for entry 4026625

Structure parameters

• Formula: C22 H12 O5
• Calculated formula: C22 H12 O5
• SMILES: c1cccc2C(=O)c3oc4c5ccccc5c(c(c4c3C(=O)c12)C(=O)C)O
• Title of publication: Synthesis of Balsaminone A, a Naturally Occurring Pentacyclic Dinaphthofuran Quinone
• Authors of publication: Jalindar Padwal; William Lewis; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8082 - 8087
• a: 9.492 ± 0.0002 Å
• b: 24.5859 ± 0.0006 Å
• c: 7.0468 ± 0.0002 Å
• α: 90°
• β: 106.572 ± 0.001°
• γ: 90°
• Cell volume: 1576.2 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No