Information card for entry 7131389

Structure parameters

• Formula: C21 H23 N O4 S
• Calculated formula: C21 H23 N O4 S
• SMILES: S(=O)(=O)(N1C[C@@]2(C[C@H]1[C@@H](OC(=O)C)C2)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@]2(C[C@@H]1[C@H](OC(=O)C)C2)c1ccccc1)c1ccc(cc1)C
• Title of publication: Construction of oxygenated 2-azabicyclo[2.2.1]heptanes <i>via</i> palladium-catalyzed 1,2-aminoacyloxylation of cyclopentenes.
• Authors of publication: Zhou, Haipin; Pan, Rui; Xu, Menghua; Ma, Jiao; Lin, Aijun; Yao, Hequan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 24
• Pages of publication: 3574 - 3577
• a: 16.6782 ± 0.0006 Å
• b: 8.0492 ± 0.0003 Å
• c: 14.5029 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1946.96 ± 0.12 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No