Information card for entry 1549273

Structure parameters

• Formula: C45 H58 Cl4 Cu2 O4 P4
• Calculated formula: C45 H58 Cl4 Cu2 O4 P4
• SMILES: [Cu]12([Cl][Cu]3([P@]4(C(C)(C)C)c5c(OC4)cccc5c4c5[P@]3(C(C)(C)C)COc5ccc4)[Cl]1)[P@@]1(c3c(OC1)cccc3c1cccc3OC[P@]2(c13)C(C)(C)C)C(C)(C)C.ClCCl
• 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: 10.5101 ± 0.0004 Å
• b: 20.6596 ± 0.0009 Å
• c: 22.4637 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4877.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.0343
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No