Information card for entry 1549404

Structure parameters

• Formula: C22 H20 N4 O2
• Calculated formula: C22 H20 N4 O2
• SMILES: O1C(=N[C@H](C1)C)c1c(NC(=O)c2c(N)cc(cc2)c2ccccn2)cccc1
• Title of publication: Copper mediated C-H amination with oximes: en route to primary anilines.
• Authors of publication: Xu, Lin-Lin; Wang, Xing; Ma, Biao; Yin, Ming-Xing; Lin, Hai-Xia; Dai, Hui-Xiong; Yu, Jin-Quan
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 5160 - 5164
• a: 12.646 ± 0.002 Å
• b: 8.4619 ± 0.0016 Å
• c: 17.452 ± 0.003 Å
• α: 90°
• β: 90.459 ± 0.005°
• γ: 90°
• Cell volume: 1867.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1385
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No