Information card for entry 1569766

Structure parameters

• Formula: C25 H16 F4 N2 O2
• Calculated formula: C25 H16 F4 N2 O2
• SMILES: Fc1c(OC(=O)[C@H]([C@H](C(C#N)C#N)c2ccccc2)c2ccc(cc2)C)c(F)c(F)cc1F
• 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: 5.87366 ± 0.00008 Å
• b: 9.56529 ± 0.00013 Å
• c: 36.9186 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2074.21 ± 0.05 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0513
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No