Information card for entry 4128304

Structure parameters

• Formula: C22 H26 N2 O6
• Calculated formula: C22 H26 N2 O6
• SMILES: N12C(=O)[C@H]3N([C@H]4C(=CCC[C@@H]4OC(=O)C)C3)C(=O)[C@@H]1CC1=CCC[C@H](OC(=O)C)[C@@H]21
• Title of publication: Efficient and Divergent Total Synthesis of (-)-Epicoccin G and (-)-Rostratin A Enabled by Double C(sp³)-H Activation.
• Authors of publication: Thesmar, Pierre; Baudoin, Olivier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 40
• Pages of publication: 15779 - 15783
• a: 9.48 ± 0.0006 Å
• b: 9.5062 ± 0.0006 Å
• c: 13.0768 ± 0.0008 Å
• α: 79.7133 ± 0.0018°
• β: 87.5882 ± 0.0017°
• γ: 60.4663 ± 0.0016°
• Cell volume: 1007.41 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No