Information card for entry 1571481

Structure parameters

• Formula: C22 H16 N2 O3
• Calculated formula: C22 H16 N2 O3
• SMILES: O=C1N(N=C([C@]21OC(=O)[C@H]2c1c2ccccc2ccc1)C)c1ccccc1
• 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: 6.3985 ± 0.0003 Å
• b: 11.144 ± 0.0006 Å
• c: 24.0417 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1714.29 ± 0.14 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: 0.0748
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No