Information card for entry 4517441

Structure parameters

• Formula: C29 H40 N2 O10
• Calculated formula: C29 H40 N2 O10
• SMILES: O1[C@]23C[C@H](C[C@H](OC)[C@H](O)[C@H](/C=C(/[C@H](OC(=O)N)[C@@H](OC)/C=C\C=C(\C(=O)NC(=CC(=O)[C@]13OC)C2=O)C)C)C)C
• Title of publication: Catalysis-Enabled Access to Cryptic Geldanamycin Oxides
• Authors of publication: Hilton, Margaret J.; Brackett, Christopher M.; Mercado, Brandon Q.; Blagg, Brian S. J.; Miller, Scott J.
• Journal of publication: ACS Central Science
• Year of publication: 2020
• a: 8.1886 ± 0.0002 Å
• b: 18.757 ± 0.0003 Å
• c: 20.4466 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3140.47 ± 0.11 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No