Information card for entry 4036198

Structure parameters

• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• SMILES: O=n1ccccc1NC(=O)[C@H]1CC[C@H]1c1ccccc1.O=n1ccccc1NC(=O)[C@@H]1CC[C@@H]1c1ccccc1
• Title of publication: Pd(II)-Catalyzed Pyridine N-Oxides Directed Arylation of Unactivated Csp(3)-H Bonds.
• Authors of publication: Liu, Jianzhong; Xie, Ying; Zeng, Wei; Lin, Dongen; Deng, Yuanfu; Lu, Xiaoxia
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4618 - 4626
• a: 7.7983 ± 0.0006 Å
• b: 8.4361 ± 0.0008 Å
• c: 10.6779 ± 0.0009 Å
• α: 97.918 ± 0.007°
• β: 106.53 ± 0.007°
• γ: 90.609 ± 0.007°
• Cell volume: 666.1 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0398
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No