Information card for entry 1552457

Structure parameters

• Formula: C28 H26 F3 N3 O2
• Calculated formula: C28 H26 F3 N3 O2
• SMILES: FC(F)(F)[C@H]([C@]1(C(=O)N(N=C1C)c1ccccc1)Cc1ccccc1)CC(=O)NCc1ccccc1.FC(F)(F)[C@@H]([C@@]1(C(=O)N(N=C1C)c1ccccc1)Cc1ccccc1)CC(=O)NCc1ccccc1
• Title of publication: Isothiourea-catalysed enantioselective Michael addition of N-heterocyclic pronucleophiles to α,β-unsaturated aryl esters
• Authors of publication: Shu, Chang; Liu, Honglei; Slawin, Alexandra M. Z.; Carpenter-Warren, Cameron; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 241 - 247
• a: 19.7387 ± 0.0004 Å
• b: 13.4237 ± 0.0003 Å
• c: 9.3356 ± 0.0002 Å
• α: 90°
• β: 93.107 ± 0.002°
• γ: 90°
• Cell volume: 2469.98 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0567
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No