Information card for entry 7062948

Structure parameters

• Formula: C23 H29 N3 O4
• Calculated formula: C23 H29 N3 O4
• SMILES: O=C1N(c2cc(C)ccc2)[C@@H]([N@]2(=O)[C@H]1CCC2)c1nc(ccc1)C(OCC)OCC
• Title of publication: Py-2NO ligand enabled Ni(ii)-catalyzed asymmetric Michael addition reaction of indoles with β,γ-unsaturated α-keto esters
• Authors of publication: Chen, Zi-Yue; Wang, Xi-Rui; Xu, Ke-Lan; Hu, Pan; Tian, You-Ping; Wang, Hui-Juan; Zhou, Ying; Liu, Xiong-Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 4
• Pages of publication: 1688 - 1695
• a: 25.6308 ± 0.0019 Å
• b: 25.6308 ± 0.0019 Å
• c: 13.8132 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7858.7 ± 1.1 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1524
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No