Information card for entry 4119480

Structure parameters

• Formula: C18 H25 B N O P
• Calculated formula: C18 H25 B N O P
• SMILES: [P@@](N(C)[C@H]1c2c(C[C@H]1OC)cccc2)([BH3])(C)c1ccccc1
• Title of publication: Stereodivergent SN2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies
• Authors of publication: Hester Zijlstra; Thierry León; Abel de Cózar; Célia Fonseca Guerra; Daniel Byrom; Antoni Riera; Xavier Verdaguer; F. Matthias Bickelhaupt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4483 - 4491
• a: 7.0769 ± 0.0006 Å
• b: 15.3364 ± 0.0018 Å
• c: 8.3414 ± 0.0007 Å
• α: 90°
• β: 98.595 ± 0.004°
• γ: 90°
• Cell volume: 895.16 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No