Information card for entry 1552456

Structure parameters

• Formula: C31 H23 F3 N2 O5
• Calculated formula: C31 H23 F3 N2 O5
• SMILES: FC(F)(F)[C@H]([C@@]1(C(=O)N(c2c1cccc2)Cc1ccccc1)c1ccccc1)CC(=O)Oc1ccc(N(=O)=O)cc1
• 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: 8.97942 ± 0.00005 Å
• b: 10.9358 ± 0.00006 Å
• c: 27.051 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2656.33 ± 0.03 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No