Information card for entry 4023009

Structure parameters

• Formula: C24 H31 B N O3 P
• Calculated formula: C24 H31 B N O3 P
• SMILES: [P@]([BH3])(N(C)[C@H](C)[C@@H](O)c1ccccc1)(c1c(OC)cccc1OC)c1ccccc1
• Title of publication: Study of the Reaction of Bulky Aryllithium Reagents with 3,4-Dimethyl-2,5-diphenyl-1,3,2-oxazaphospholidine-2-borane Derived from Ephedrine
• Authors of publication: Michel (Massoud S.) Stephan; Damjan Šterk; Barbara Modec; Barbara Mohar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8010 - 8018
• a: 9.1318 ± 0.0001 Å
• b: 12.317 ± 0.0002 Å
• c: 11.1035 ± 0.0002 Å
• α: 90°
• β: 101.569 ± 0.001°
• γ: 90°
• Cell volume: 1223.51 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No