Information card for entry 1555600

Structure parameters

• Formula: C19 H21 I N2 O
• Calculated formula: C19 H21 I N2 O
• SMILES: O=C1CC[C@H]2c3n(C)c4ccccc4c3C[C@@H]1N2[C@@H](C(=C)I)C
• Title of publication: Total Synthesis of Macrocarpines D and E via an Enolate-Driven Copper-Mediated Cross-Coupling Process: Replacement of Catalytic Palladium with Copper Iodide.
• Authors of publication: Rahman, M. Toufiqur; Deschamps, Jeffrey R.; Imler, Gregory H.; Schwabacher, Alan W.; Cook, James M.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4174 - 4177
• a: 7.272 ± 0.001 Å
• b: 9.1963 ± 0.0012 Å
• c: 13.4788 ± 0.0018 Å
• α: 90°
• β: 101.735 ± 0.005°
• γ: 90°
• Cell volume: 882.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No