Information card for entry 1569767

Structure parameters

• Formula: C20 H20 N2 O3
• Calculated formula: C20 H20 N2 O3
• SMILES: O=C(N)[C@@H](C#N)[C@@H]([C@@H](C(=O)OC)c1ccc(cc1)C)c1ccccc1
• Title of publication: Enantioselective isothiourea-catalysed reversible Michael addition of aryl esters to 2-benzylidene malononitriles.
• Authors of publication: Nimmo, Alastair J.; Bitai, Jacqueline; Young, Claire M.; McLaughlin, Calum; Slawin, Alexandra M. Z.; Cordes, David B.; Smith, Andrew D.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 27
• Pages of publication: 7537 - 7544
• a: 7.8355 ± 0.0001 Å
• b: 9.0262 ± 0.0001 Å
• c: 26.1596 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1850.13 ± 0.04 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No