Information card for entry 1563945

Structure parameters

• Formula: C22 H24 N2 O6 S
• Calculated formula: C22 H24 N2 O6 S
• SMILES: S(=O)(=O)(N1C[C@H]2C([C@H](OC(=O)c3ccc(N(=O)=O)cc3)[C@H]2C1)(C)C)c1ccc(cc1)C
• Title of publication: Catalytic Enantioselective Synthesis of Benzocyclobutenols and Cyclobutanols via A Sequential Reduction/C-H Functionalization
• Authors of publication: Chen, Jun; Shi, Zhan; Li, Chunyu; Lu, Ping
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.5354 ± 0.0001 Å
• b: 10.511 ± 0.0001 Å
• c: 18.5559 ± 0.0001 Å
• α: 90°
• β: 98.22 ± 0.001°
• γ: 90°
• Cell volume: 2419.8 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No