Information card for entry 4116069

Structure parameters

• Formula: C21 H37 B N O2 P
• Calculated formula: C21 H37 B N O2 P
• SMILES: [P](C1CCCCC1)(C1CCCCC1)(C1CCCCC1)[B@H](C#N)C(=O)OC
• Title of publication: An Enantiomerically Pure Tetracoordinate Boron Compound: Stereochemistry of Substitution Reactions at the Chirogenic Boron Atom
• Authors of publication: Tsuneo Imamoto; Hideaki Morishita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 6329 - 6330
• a: 7.611 ± 0.002 Å
• b: 17.309 ± 0.002 Å
• c: 8.95 ± 0.002 Å
• α: 90°
• β: 110.24 ± 0.01°
• γ: 90°
• Cell volume: 1106.3 ± 0.4 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.901
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No