Information card for entry 4128753

Structure parameters

• Formula: C26 H27 N O6
• Calculated formula: C26 H27 N O6
• SMILES: O[C@@H]1C([C@H]2[C@](OC(=O)C2)(c2nc3c(cc12)C1=CC(=O)O[C@H]([C@@]1(CC3)C)c1ccoc1)C)(C)C
• Title of publication: Total Synthesis of (+)-Granatumine A and Related Bislactone Limonoid Alkaloids via a Pyran to Pyridine Interconversion.
• Authors of publication: Schuppe, Alexander W.; Zhao, Yizhou; Liu, Yannan; Newhouse, Timothy R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9191 - 9196
• a: 9.3675 ± 0.0004 Å
• b: 9.8446 ± 0.0004 Å
• c: 12.9472 ± 0.0006 Å
• α: 89.972 ± 0.003°
• β: 69.566 ± 0.004°
• γ: 79.485 ± 0.004°
• Cell volume: 1097.47 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0284
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No