Information card for entry 4122414

Structure parameters

• Formula: C27 H23 N O6
• Calculated formula: C27 H23 N O6
• SMILES: O(C1(OC)C=CC(=O)c2c1cc1onc(OCc3ccccc3)c1c2OCc1ccccc1)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: 11.7311 ± 0.0011 Å
• b: 23.326 ± 0.002 Å
• c: 8.5134 ± 0.0008 Å
• α: 90°
• β: 105.081 ± 0.001°
• γ: 90°
• Cell volume: 2249.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No