Information card for entry 4033411

Structure parameters

• Formula: C34 H42 B2 F8 O2 P2
• Calculated formula: C34 H42 B2 F8 O2 P2
• SMILES: [P@H+](CC[P@@H+](c1ccccc1)c1ccccc1OC(C)(C)C)(c1ccccc1)c1ccccc1OC(C)(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Development of a Scalable, Chromatography-Free Synthesis of t-Bu-SMS-Phos and Application to the Synthesis of an Important Chiral CF₃-Alcohol Derivative with High Enantioselectivity Using Rh-Catalyzed Asymmetric Hydrogenation.
• Authors of publication: Sieber, Joshua D.; Rodriguez, Sonia; Frutos, Rogelio; Buono, Frederic; Zhang, Yongda; Li, Ning; Qu, Bo; Premasiri, Ajith; Li, Zhibin; Han, Zhengxu S.; Xu, Yibo; Byrne, Denis; Haddad, Nizar; Lorenz, Jon; Grinberg, Nelu; Kurouski, Dmitry; Lee, Heewon; Narayanan, Bikshandarkoil; Nummy, Laurence; Mulder, Jason; Brown, Jack D.; Granger, Alice; Gao, Joe; Krawiec, Mariusz; Williams, Zeena; Pennino, Scott; Song, Jinhua J.; Hossain, Azad; Yee, Nathan K.; Busacca, Carl; Roschangar, Frank; Xin, Yanchao; Mao, Zhantong; Zhang, Xinzhu; Hong, Yaping; Senanayake, Chris H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1448 - 1461
• a: 11.2487 ± 0.0009 Å
• b: 16.8165 ± 0.0014 Å
• c: 19.3106 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3652.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0927
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No