Information card for entry 4127130

Structure parameters

• Common name: CH-I-305A
• Formula: C24 H28 F N O
• Calculated formula: C24 H28 F N O
• SMILES: Fc1c([C@@H](N2CCC[C@H]3CCCC[C@H]23)c2ccc3OCCc3c2)cccc1.Fc1c([C@H](N2CCC[C@@H]3CCCC[C@@H]23)c2ccc3OCCc3c2)cccc1
• Title of publication: A Ni-Catalyzed Carbon-Carbon Bond-Forming Reductive Amination.
• Authors of publication: Heinz, Christoph; Lutz, J. Patrick; Simmons, Eric M.; Miller, Michael M.; Ewing, William R.; Doyle, Abigail G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 14.8536 ± 0.0007 Å
• b: 19.2068 ± 0.0009 Å
• c: 27.2452 ± 0.0013 Å
• α: 90°
• β: 94.2703 ± 0.0015°
• γ: 90°
• Cell volume: 7751.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No