Information card for entry 4029010

Structure parameters

• Formula: C17 H20 N O3 P
• Calculated formula: C17 H20 N O3 P
• SMILES: [P@]1(=O)([C@@H](Oc2c1c(OC)ccc2)c1ncccc1)C(C)(C)C
• Title of publication: Synthesis of Pyridyl-dihydrobenzooxaphosphole Ligands and Their Application in Asymmetric Hydrogenation of Unfunctionalized Alkenes.
• Authors of publication: Qu, Bo; Samankumara, Lalith P.; Savoie, Jolaine; Fandrick, Daniel R.; Haddad, Nizar; Wei, Xudong; Ma, Shengli; Lee, Heewon; Rodriguez, Sonia; Busacca, Carl A.; Yee, Nathan K.; Song, Jinhua J.; Senanayake, Chris H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 993
• a: 9.8869 ± 0.0005 Å
• b: 9.9389 ± 0.0006 Å
• c: 16.1785 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1589.78 ± 0.15 ų
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• 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: 0.0263
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0439
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No