Information card for entry 1571482

Structure parameters

• Formula: C23 H23 Cl4 N3 O4
• Calculated formula: C23 H23 Cl4 N3 O4
• SMILES: Clc1ccc([C@H]([C@]2(O)C(=O)N(N=C2C)c2ccccc2)C(=O)N2CCOCC2)cc1.ClC(Cl)Cl
• Title of publication: De-epimerizing DyKAT of β-lactones generated by isothiourea-catalysed enantioselective [2 + 2] cycloaddition.
• Authors of publication: Conboy, Aífe; Goodfellow, Alister S.; Kasten, Kevin; Dunne, Joanne; Cordes, David B.; Bühl, Michael; Smith, Andrew D.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 8896 - 8904
• a: 8.043 ± 0.002 Å
• b: 10.783 ± 0.003 Å
• c: 28.473 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2469.4 ± 1.2 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: 0.0533
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No