Information card for entry 4032489

Structure parameters

• Formula: C17 H16 N2 O
• Calculated formula: C17 H16 N2 O
• SMILES: O=c1n(c([C@@H]2[C@@H]3C[C@H](C2)C=C3)ccc1)c1ncccc1.O=c1n(c2ncccc2)c([C@H]2[C@H]3C[C@@H](C2)C=C3)ccc1
• Title of publication: Nickel-Catalyzed Directed C6-Selective C-H Alkylation of 2-Pyridones with Dienes and Activated Alkenes.
• Authors of publication: Miura, Wataru; Hirano, Koji; Miura, Masahiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 9.036 ± 0.018 Å
• b: 12.31 ± 0.03 Å
• c: 12.72 ± 0.03 Å
• α: 104.25 ± 0.03°
• β: 93.336 ± 0.019°
• γ: 90.5 ± 0.04°
• Cell volume: 1369 ± 5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2225
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.3059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No