Information card for entry 4515816

Structure parameters

• Formula: C27 H33 N O4
• Calculated formula: C27 H33 N O4
• SMILES: O1[C@@]2(CC[C@H]3C(C[C@H](c4nc(cc5c4cccc5)C(=O)OC)C[C@@]3([C@H]2CC1=O)C)(C)C)C
• 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: 8.9557 ± 0.0014 Å
• b: 9.9317 ± 0.0015 Å
• c: 13.533 ± 0.003 Å
• α: 90°
• β: 104.289 ± 0.002°
• γ: 90°
• Cell volume: 1166.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No