Information card for entry 1553936

Structure parameters

• Formula: C26 H28 Cl2 N3 O5 P Ru
• Calculated formula: C26 H28 Cl2 N3 O5 P Ru
• SMILES: c1ccccc1[C@@H]1COC2c3cccc4C5=[N]([C@@H](CO5)c5ccccc5)[Ru]([N]1=2)([n]34)([P](OC)(OC)OC)(Cl)Cl
• Title of publication: Practical synthesis of enantiopure benzylamines by catalytic hydrogenation or transfer hydrogenation reactions in isopropanol using a Ru-pybox catalyst
• Authors of publication: de Julián, E.; Menéndez-Pedregal, E.; Claros, M.; Vaquero, M.; Díez, J.; Lastra, E.; Gamasa, P.; Pizzano, A.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 841
• a: 8.4287 ± 0.0001 Å
• b: 10.7538 ± 0.0001 Å
• c: 30.9419 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2804.59 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No