Information card for entry 4023181

Structure parameters

• Formula: C22 H20 O7
• Calculated formula: C22 H20 O7
• SMILES: Oc1c2cc(O)cc3c2c(OC3=O)c(OCc2ccccc2)c1.O(CC)C(=O)C
• Title of publication: Total Synthesis of Norbadione A
• Authors of publication: Yann Bourdreux; Stéphanie Nowaczyk; Célia Billaud; Aurélie Mallinger; Catherine Willis; Marine Desage-El Murr; Loïc Toupet; Claude Lion; Thierry Le Gall; Charles Mioskowski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 22 - 26
• a: 31.732 ± 0.001 Å
• b: 8.9278 ± 0.0003 Å
• c: 14.0998 ± 0.0005 Å
• α: 90°
• β: 90.76 ± 0.002°
• γ: 90°
• Cell volume: 3994.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No