Information card for entry 1549274

Structure parameters

• Formula: C64 H92 Cl2 Cu2 N4 O4 P4
• Calculated formula: C64 H92 Cl2 Cu2 N4 O4 P4
• SMILES: [Cu]123([Cu]4([Cl]1)([P@]1(C(C)(C)C)CN(C(=O)C(C)(C)C)c5cccc(c6c7[P@]4(CN(C(=O)C(C)(C)C)c7ccc6)C(C)(C)C)c15)[Cl]2)[P@]1(c2c(N(C(=O)C(C)(C)C)C1)cccc2c1cccc2N(C[P@]3(C(C)(C)C)c12)C(=O)C(C)(C)C)C(C)(C)C
• Title of publication: Copper-catalyzed asymmetric hydrogenation of 2-substituted ketones <i>via</i> dynamic kinetic resolution.
• Authors of publication: Zatolochnaya, Olga V.; Rodríguez, Sonia; Zhang, Yongda; Lao, Kendricks S.; Tcyrulnikov, Sergei; Li, Guisheng; Wang, Xiao-Jun; Qu, Bo; Biswas, Soumik; Mangunuru, Hari P. R.; Rivalti, Daniel; Sieber, Joshua D.; Desrosiers, Jean-Nicolas; Leung, Joyce C.; Grinberg, Nelu; Lee, Heewon; Haddad, Nizar; Yee, Nathan K.; Song, Jinhua J.; Kozlowski, Marisa C.; Senanayake, Chris H.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 4505 - 4510
• a: 13.69 ± 0.0007 Å
• b: 16.8264 ± 0.0008 Å
• c: 30.4315 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7010 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No