Information card for entry 1569765

Structure parameters

• Formula: C25 H19 N3 O4
• Calculated formula: C25 H19 N3 O4
• SMILES: O(C(=O)[C@H]([C@@H](C(C#N)C#N)c1ccccc1)c1ccc(cc1)C)c1ccc(N(=O)=O)cc1
• 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: 11.6532 ± 0.0001 Å
• b: 13.3957 ± 0.00011 Å
• c: 14.0284 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2189.87 ± 0.03 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: 0.0302
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No