Information card for entry 4033283

Structure parameters

• Formula: C20 H22 N2 O2
• Calculated formula: C20 H22 N2 O2
• SMILES: O=C(N[C@H]1[C@H]2[C@@H](c3ccc(OC)cc3)[C@H](CC2)C1)c1ncccc1.O=C(N[C@@H]1[C@@H]2[C@H](c3ccc(OC)cc3)[C@@H](CC2)C1)c1ncccc1
• Title of publication: Silver-Free Palladium Catalyzed C(sp3)-H Arylation of Saturated Bicyclic Amine Scaffolds.
• Authors of publication: Coomber, Charlotte E.; Benhamou, Laure; Bučar, Dejan-Krešimir; Smith, Peter D.; Porter, Michael J.; Sheppard, Tom David
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 6.4362 ± 0.0002 Å
• b: 10.8331 ± 0.0004 Å
• c: 11.9492 ± 0.0004 Å
• α: 99.468 ± 0.003°
• β: 94.704 ± 0.003°
• γ: 92.002 ± 0.003°
• Cell volume: 818.03 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0379
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No