Information card for entry 1519944

Structure parameters

• Formula: C35 H36 Cl2 F12 N2 O6
• Calculated formula: C35 H36 Cl2 F12 N2 O6
• SMILES: ClCCl.FC(F)(F)c1cc(NC(=O)[C@@H]2OCCCCCOC(=C)[C@@H](OCCCCCOC2=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F.ClCCl.FC(F)(F)c1cc(NC(=O)[C@H]2OCCCCCOC(=C)[C@H](OCCCCCOC2=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F
• 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: 29.3901 ± 0.0007 Å
• b: 13.5696 ± 0.0004 Å
• c: 21.1866 ± 0.0006 Å
• α: 90°
• β: 105.652 ± 0.003°
• γ: 90°
• Cell volume: 8136.1 ± 0.4 ų
• Cell temperature: 180.1 ± 0.5 K
• Ambient diffraction temperature: 180.1 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2596
• Weighted residual factors for all reflections included in the refinement: 0.2851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No