Information card for entry 4515815

Structure parameters

• Formula: C25 H23 N O4
• Calculated formula: C25 H23 N O4
• SMILES: O([C@@H]1[C@@H]2C[C@@H]([C@@H](c3nc(cc4c3cccc4)C(=O)OC)C2)C1)C(=O)c1ccccc1.O([C@H]1[C@H]2C[C@H]([C@H](c3nc(cc4c3cccc4)C(=O)OC)C2)C1)C(=O)c1ccccc1
• 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: 9.737 ± 0.004 Å
• b: 10.551 ± 0.004 Å
• c: 11.09 ± 0.004 Å
• α: 68.032 ± 0.007°
• β: 80.699 ± 0.007°
• γ: 75.858 ± 0.008°
• Cell volume: 1021.5 ± 0.7 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.1313
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No