Information card for entry 4023012

Structure parameters

• Formula: C28 H40 B N2 O2 P
• Calculated formula: C28 H40 B N2 O2 P
• SMILES: [P](N(C)[C@H]([C@H](OC)c1ccccc1)C)(N(C)[C@@H](C)[C@H](OC)c1ccccc1)([BH3])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: 7.6191 ± 0.0001 Å
• b: 12.9465 ± 0.0001 Å
• c: 28.2622 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2787.8 ± 0.05 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: 0.0484
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No