Information card for entry 1519946

Structure parameters

• Formula: C32 H32 F12 N2 O9
• Calculated formula: C32 H32 F12 N2 O9
• SMILES: FC(F)(F)c1cc(NC(=O)[C@@H]2OCCOCCOC(=C)[C@@H](OCCOCCOC2=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F.O.FC(F)(F)c1cc(NC(=O)[C@H]2OCCOCCOC(=C)[C@H](OCCOCCOC2=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F.O
• Title of publication: Remote stereoselective deconjugation of α,β-unsaturated esters by simple amidation reactions
• Authors of publication: Vishe, Mahesh; Hrdina, Radim; Poblador-Bahamonde, Amalia I.; Besnard, Céline; Guénée, Laure; Bürgi, Thomas; Lacour, Jérôme
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4923
• a: 11.9175 ± 0.0004 Å
• b: 19.021 ± 0.0005 Å
• c: 17.226 ± 0.0006 Å
• α: 90°
• β: 108.787 ± 0.004°
• γ: 90°
• Cell volume: 3696.8 ± 0.2 ų
• Cell temperature: 119.9 ± 0.3 K
• Ambient diffraction temperature: 119.9 ± 0.3 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No