Information card for entry 4023011

Structure parameters

• Formula: C16 H21 B N O P
• Calculated formula: C16 H21 B N O P
• SMILES: [P@@]([BH3])(O/C(=C/C)c1ccccc1)(NC)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: 6.9398 ± 0.0001 Å
• b: 8.8621 ± 0.0001 Å
• c: 27.4006 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1685.17 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No