Information card for entry 4119198

Structure parameters

• Formula: C18 H19 N O
• Calculated formula: C18 H19 N O
• SMILES: O=n1c(c2ccccc2)cccc1[C@@H]1[C@@H]2C[C@@H](CC2)C1.O=n1c(c2ccccc2)cccc1[C@H]1[C@H]2C[C@H](CC2)C1
• Title of publication: Palladium-Catalyzed C-H Activation/Cross-Coupling of Pyridine N-Oxides with Nonactivated Secondary Alkyl Bromides
• Authors of publication: Bin Xiao; Zhao-Jing Liu; Lei Liu; Yao Fu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 616 - 619
• a: 11.3232 ± 0.0001 Å
• b: 6.4161 ± 0.0001 Å
• c: 19.396 ± 0.0002 Å
• α: 90°
• β: 97.54 ± 0.001°
• γ: 90°
• Cell volume: 1396.95 ± 0.03 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No