Information card for entry 2020832

Structure parameters

• Chemical name: (11<i>bS</i>)-<i>N</i>-[(2<i>S</i>,4<i>S</i>)-4-(Diphenylphosphanyl)pentan-2-yl]-<i>N</i>-methyldinaphtho[2,1-<i>d</i>:1',2'-<i>f</i>][1,3,2]dioxaphosphepin-4-amine
• Formula: C38 H35 N O2 P2
• Calculated formula: C38 H35 N O2 P2
• SMILES: P1(Oc2c(c3ccccc3cc2)c2c(O1)ccc1ccccc21)N([C@@H](C)C[C@@H](P(c1ccccc1)c1ccccc1)C)C
• Title of publication: Origin of the chemical stability of phosphine-phosphoramidites: structural study of an UPPhos-type crystal and application of UPPhos in the asymmetric hydrogenation of imines
• Authors of publication: Balogh, Szabolcs; Farkas, Gergely; Holczbauer, Tamás; Bakos, József
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• a: 11.7931 ± 0.0005 Å
• b: 10.4209 ± 0.0005 Å
• c: 14.0792 ± 0.0006 Å
• α: 90°
• β: 111.081 ± 0.001°
• γ: 90°
• Cell volume: 1614.46 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes