Information card for entry 1564926

Structure parameters

• Formula: C29 H18 N2 O3
• Calculated formula: C29 H18 N2 O3
• SMILES: O=Cc1n(c2c(c1)cccc2)c1c2c(ccc1C1=CC(=O)N(C1=O)c1ccccc1)cccc2
• Title of publication: Enantioselective palladaelectro-catalyzed C–H olefinations and allylations for N–C axial chirality
• Authors of publication: Dhawa, Uttam; Wdowik, Tomasz; Hou, Xiaoyan; Yuan, Binbin; Oliveira, João C. A.; Ackermann, Lutz
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.6726 ± 0.0008 Å
• b: 9.3885 ± 0.0006 Å
• c: 24.069 ± 0.0015 Å
• α: 90°
• β: 91.499 ± 0.006°
• γ: 90°
• Cell volume: 2185 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0431
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No