Information card for entry 1567133

Structure parameters

• Formula: C17 H21 N O2
• Calculated formula: C17 H21 N O2
• SMILES: O=C(N1[C@@H]2[C@@H](Cc3c(C1=O)cccc3)CCC2(C)C)C.O=C(N1[C@H]2[C@H](Cc3c(C1=O)cccc3)CCC2(C)C)C
• Title of publication: Cobalt-catalyzed chemoselective dehydrogenation through radical translocation under visible light.
• Authors of publication: Yu, Wan-Lei; Ren, Zi-Gang; Ma, Ke-Xing; Yang, Hui-Qing; Yang, Jun-Jie; Zheng, Haixue; Wu, Wangsuo; Xu, Peng-Fei
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 26
• Pages of publication: 7947 - 7954
• a: 8.1149 ± 0.0002 Å
• b: 9.1915 ± 0.0003 Å
• c: 10.8628 ± 0.0004 Å
• α: 68.232 ± 0.003°
• β: 78.44 ± 0.002°
• γ: 81.264 ± 0.002°
• Cell volume: 734.51 ± 0.04 ų
• Cell temperature: 300.58 ± 0.1 K
• Ambient diffraction temperature: 300.58 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No