Information card for entry 1558465

Structure parameters

• Formula: C28 H47 B N3 O2 P
• Calculated formula: C28 H47 B N3 O2 P
• SMILES: [P+](OC(=C(\O[B](CC)(CC)CC)c1ccc(cc1)C)\c1ccc(cc1)C)(N(C)C)(N(C)C)N(C)C
• Title of publication: Deoxygenative α-Alkylation and α-Arylation of 1,2-Dicarbonyls
• Authors of publication: Jin, Shengfei; Dang, Hang T.; Haug, Graham C.; Nguyen, Viet D.; Arman, Hadi; Larionov, Oleg V.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 11.3547 ± 0.0002 Å
• b: 17.4727 ± 0.0004 Å
• c: 14.737 ± 0.0002 Å
• α: 90°
• β: 99.889 ± 0.002°
• γ: 90°
• Cell volume: 2880.34 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No