Information card for entry 4119199

Structure parameters

• Formula: C25 H35 N O2
• Calculated formula: C25 H35 N O2
• SMILES: O=n1c(cccc1[C@@H]1C[C@H]2[C@](CC1)([C@@H]1[C@H]([C@H]3[C@@](CC1)(C)C(=O)CC3)CC2)C)C
• 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: 17.0864 ± 0.0002 Å
• b: 10.1163 ± 0.0001 Å
• c: 20.225 ± 0.0003 Å
• α: 90°
• β: 108.796 ± 0.001°
• γ: 90°
• Cell volume: 3309.48 ± 0.07 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 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: 0.0508
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No