Information card for entry 4114943

Structure parameters

• Formula: C19 H22 N2 O4
• Calculated formula: C19 H22 N2 O4
• SMILES: O(C(=O)N1C=CC(c2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3)(C)C)C
• Title of publication: A Short Synthetic Route to (+)-Austamide, (+)-Deoxyisoaustamide, and (+)-Hydratoaustamide from a Common Precursor by a Novel Palladium-Mediated Indole →Dihydroindoloazocine Cyclization
• Authors of publication: Phil S. Baran; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 7904 - 7905
• a: 10.994 ± 0.003 Å
• b: 11.951 ± 0.004 Å
• c: 13.757 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1807.5 ± 0.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1497
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No