Information card for entry 1506950

Structure parameters

• Formula: C27 H43 B F9 N2 O4 P S2
• Calculated formula: C27 H43 B F9 N2 O4 P S2
• SMILES: [P]([BH3])(C[C@@H](NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(C)(C)C)(C1CCCCC1)C[C@@H](NS(=O)(=O)C(F)(F)F)C(C)(C)C
• Title of publication: Enantioselective Cu-catalyzed conjugate addition of diethylzinc to acyclic aliphatic enones.
• Authors of publication: Duncan, Andrew P.; Leighton, James L.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 4117 - 4119
• a: 10.6312 ± 0.0006 Å
• b: 13.4978 ± 0.0009 Å
• c: 24.4697 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3511.3 ± 0.4 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No