Information card for entry 1555599

Structure parameters

• Formula: C19 H20 N2 O
• Calculated formula: C19 H20 N2 O
• SMILES: N12[C@H](C)C(=C)[C@@H]3C[C@H]1c1n(C)c4ccccc4c1C[C@H]2C3=O
• 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: 6.8328 ± 0.0005 Å
• b: 11.6515 ± 0.0006 Å
• c: 19.2975 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1536.32 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No