Information card for entry 7218622

Structure parameters

• Formula: C40 H50 B O2 P
• Calculated formula: C40 H50 B O2 P
• SMILES: [BH3][P](C1CCCCC1)(C1CCCCC1)[C@H](c1ccccc1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
• Title of publication: Ring-opening of Enantiomerically Pure Oxa-containing Heterocycles with Phosphorus Nucleophiles
• Authors of publication: Vidal-Ferran, Anton; Fernández-Pérez, Héctor; Etayo, Pablo; Núñez-Rico, José Luis; Bugga, Balakrishna
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 9.6592 ± 0.0006 Å
• b: 12.9354 ± 0.0011 Å
• c: 14.2059 ± 0.0009 Å
• α: 90°
• β: 106.664 ± 0.002°
• γ: 90°
• Cell volume: 1700.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No