Information card for entry 4033285

Structure parameters

• Formula: C23 H28 N2 O2
• Calculated formula: C23 H28 N2 O2
• SMILES: O=C(N[C@@H]1[C@]2(C([C@@H](C1)C[C@H]2c1ccc(OC)cc1)(C)C)C)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: 11.3094 ± 0.0001 Å
• b: 10.5306 ± 0.0001 Å
• c: 17.0804 ± 0.0002 Å
• α: 90°
• β: 104.561 ± 0.001°
• γ: 90°
• Cell volume: 1968.85 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No