Information card for entry 7156938

Structure parameters

• Formula: C62 H50 B F24 N2 Na O8
• Calculated formula: C62 H50 B F24 N2 Na O8
• SMILES: c1ccccc1CNC(=O)[C@H]1C(=C)[O]2CC[O]3CC[O]4[C@@H]5C(=C)[O]6CC[O]7CC[O]1[Na]23467[O]=C5NCc1ccccc1.FC(F)(F)c1cc(C(F)(F)F)cc(c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.c1ccccc1CNC(=O)[C@@H]1C(=C)[O]2CC[O]3CC[O]4[C@H]5C(=C)[O]6CC[O]7CC[O]1[Na]23467[O]=C5NCc1ccccc1.FC(F)(F)c1cc(C(F)(F)F)cc(c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Title of publication: Stereoselective deconjugation of macrocyclic α,β-unsaturated esters by sequential amidation and olefin transposition: application to enantioselective phase-transfer catalysis.
• Authors of publication: Homberg, Alexandre; Hrdina, Radim; Vishe, Mahesh; Guénée, Laure; Lacour, Jérôme
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 6905 - 6910
• a: 17.7333 ± 0.0003 Å
• b: 20.112 ± 0.0003 Å
• c: 18.2281 ± 0.0003 Å
• α: 90°
• β: 93.8737 ± 0.0013°
• γ: 90°
• Cell volume: 6486.24 ± 0.18 ų
• Cell temperature: 180.05 ± 0.1 K
• Ambient diffraction temperature: 180.05 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.207
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No