Information card for entry 1502623

Structure parameters

• Formula: C74 H84 Cl2 N6 P2 Ru
• Calculated formula: C74 Cl2 N6 P2 Ru
• SMILES: c12ccc3ccccc3c1c1c3ccccc3ccc1[P](c1cc(c(c(c1)C)N(C)C)C)(c1cc(c(c(c1)C)N(C)C)C)[Ru]1([P]2(c2cc(c(c(c2)C)N(C)C)C)c2cc(c(c(c2)C)N(C)C)C)(Cl)(Cl)[NH2][C@H]([C@@H]([NH2]1)c1ccccc1)c1ccccc1
• Title of publication: Process Research on the Asymmetric Hydrogenation of a Benzophenone for Developing the Manufacturing Process of the Squalene Synthase Inhibitor TAK-475
• Authors of publication: Goto, Mitsutaka; Konishi, Takahiro; Kawaguchi, Shinji; Yamada, Masatoshi; Nagata, Toshiaki; Yamano, Mitsuhisa
• Journal of publication: Organic Process Research & Development
• Year of publication: 2011
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1178
• a: 24.264 ± 0.008 Å
• b: 24.798 ± 0.01 Å
• c: 26.166 ± 0.008 Å
• α: 90°
• β: 104.12 ± 0.02°
• γ: 90°
• Cell volume: 15268 ± 9 ų
• Cell temperature: 100.2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1948
• Residual factor for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.46
• Goodness-of-fit parameter for all reflections included in the refinement: 1.72
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No