Information card for entry 1546293

Structure parameters

• Formula: C20 H34 Cl2 N2 Ni O P2
• Calculated formula: C20 H34 Cl2 N2 Ni O P2
• SMILES: [Ni]1([P@](C(C)(C)C)(C)c2nc3c(nc2[P@@]1(C(C)(C)C)C)cccc3)(Cl)Cl.OCC
• Title of publication: Enantioselective Nickel-Catalyzed Mizoroki‒Heck Cyclizations To Generate Quaternary Stereocenters
• Authors of publication: Desrosiers, Jean-Nicolas; Wen, Jialin; Tcyrulnikov, Sergei; Biswas, Soumik; Qu, Bo; Hie, Liana; Kurouski, Dmitry; Wu, Ling; Grinberg, Nelu; Haddad, Nizar; Busacca, Carl A.; Yee, Nathan K.; Song, Jinhua J.; Garg, Neil K.; Zhang, Xumu; Kozlowski, Marisa C.; Senanayake, Chris H.
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 8.1504 ± 0.0004 Å
• b: 14.5588 ± 0.0006 Å
• c: 10.2533 ± 0.0005 Å
• α: 90°
• β: 101.286 ± 0.003°
• γ: 90°
• Cell volume: 1193.13 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No