Information card for entry 4029179

Structure parameters

• Formula: C24 H31 Cl F6 N2 O P
• Calculated formula: C24 H31 Cl F6 N2 O P
• SMILES: C1N(CC[N+]=1c1c(c(c(c(c1C)C)C)C)C)[C@@H]1[C@H](Cc2ccccc12)O.[P](F)(F)(F)(F)(F)[F-].ClCCCl
• Title of publication: Synthesis of quaternary carbon stereocenters by copper-catalyzed asymmetric allylic substitution of allyl phosphates with arylboronates.
• Authors of publication: Takeda, Momotaro; Takatsu, Keishi; Shintani, Ryo; Hayashi, Tamio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2354 - 2367
• a: 10.2658 ± 0.0002 Å
• b: 14.8585 ± 0.0003 Å
• c: 17.0388 ± 0.0004 Å
• α: 90°
• β: 100.905 ± 0.0013°
• γ: 90°
• Cell volume: 2552.07 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No