Information card for entry 1569542

Structure parameters

• Formula: C17 H17 N O5
• Calculated formula: C17 H17 N O5
• SMILES: O1[C@@]2(C(=N[C@]3([C@@]2(C[C@@H]1OC3=O)C(=O)OC)C)c1ccccc1)C
• 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: 7.0388 ± 0.0001 Å
• b: 31.5073 ± 0.0003 Å
• c: 7.1572 ± 0.0001 Å
• α: 90°
• β: 103.361 ± 0.001°
• γ: 90°
• Cell volume: 1544.32 ± 0.03 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No