Information card for entry 4515814

Structure parameters

• Formula: C25 H23 N O4
• Calculated formula: C25 H23 N O4
• SMILES: O(C)C(=O)c1nc(c2c(c1)cccc2)[C@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)C[C@H](C1)C2.O(C)C(=O)c1nc(c2c(c1)cccc2)[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)C[C@@H](C1)C2
• Title of publication: Photoredox-Mediated Minisci-type Alkylation of N-Heteroarenes with Alkanes with High Methylene Selectivity
• Authors of publication: Li, Guo-Xing; Hu, Xiafei; He, Gang; Chen, Gong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11847
• a: 8.535 ± 0.003 Å
• b: 10.595 ± 0.004 Å
• c: 11.444 ± 0.004 Å
• α: 79.5 ± 0.006°
• β: 87.548 ± 0.007°
• γ: 81.464 ± 0.007°
• Cell volume: 1006.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1168
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8733
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No