Information card for entry 4122415

Structure parameters

• Formula: C29 H34 O7
• Calculated formula: C29 H34 O7
• SMILES: O([C@@]12C[C@@]3(C(=CCCC3(C)C)C)c3c1c(c(OC)cc3OC)C(=O)C1=C2C(OC)(OC)C=CC1=O)C.O([C@]12C[C@]3(C(=CCCC3(C)C)C)c3c1c(c(OC)cc3OC)C(=O)C1=C2C(OC)(OC)C=CC1=O)C
• Title of publication: Total synthesis of viridicatumtoxin B and analogues thereof: strategy evolution, structural revision, and biological evaluation.
• Authors of publication: Nicolaou, K. C.; Hale, Christopher R. H.; Nilewski, Christian; Ioannidou, Heraklidia A.; ElMarrouni, Abdelatif; Nilewski, Lizanne G.; Beabout, Kathryn; Wang, Tim T.; Shamoo, Yousif
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 12137 - 12160
• a: 16.0786 ± 0.0003 Å
• b: 10.613 ± 0.0002 Å
• c: 14.3637 ± 0.0002 Å
• α: 90°
• β: 95.66 ± 0.0007°
• γ: 90°
• Cell volume: 2439.1 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0402
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No