Information card for entry 4028635

Structure parameters

• Formula: C10 H10 Cl0 N2 O2
• Calculated formula: C9.06667 H19.2 Cl0.533333 N0.533333
• SMILES: [Cl-].C(CCCCCCC[C@H]1[NH2+][C@@H](CCC1)C)CCC
• Title of publication: Removal of the Pyridine Directing Group from α-Substituted N-(Pyridin-2-yl)piperidines Obtained via Directed Ru-Catalyzed sp3 C-H Functionalization
• Authors of publication: Veerle Smout; Aldo Peschiulli; Stefan Verbeeck; Emily A. Mitchell; Wouter Herrebout; Patrick Bultinck; Christophe M. L. Vande Velde; Didier Berthelot; Lieven Meerpoel; Bert U. W. Maes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9803 - 9814
• a: 7.4578 ± 0.0007 Å
• b: 9.7077 ± 0.0008 Å
• c: 50.505 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3656.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No