Information card for entry 1569545

Structure parameters

• Formula: C23 H25 N O6
• Calculated formula: C23 H25 N O6
• SMILES: O=C(OC)[C@H]1N[C@@H]([C@@H]([C@]1(C(=O)OC)CC(=O)OC)c1ccccc1)c1ccccc1.O=C(OC)[C@@H]1N[C@H]([C@H]([C@@]1(C(=O)OC)CC(=O)OC)c1ccccc1)c1ccccc1
• Title of publication: Enantioselective [3+2]-cycloaddition of 2,3-disubstituted cyclobutenones: vicinal quaternary stereocenters construction and skeletal functionalization.
• Authors of publication: Lu, Licheng; Lu, Ping
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 31
• Pages of publication: 8355 - 8359
• a: 8.9746 ± 0.0003 Å
• b: 9.7722 ± 0.0003 Å
• c: 12.9941 ± 0.0004 Å
• α: 89.169 ± 0.002°
• β: 76.315 ± 0.002°
• γ: 69.111 ± 0.003°
• Cell volume: 1031.41 ± 0.06 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0394
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No