Information card for entry 7132571

Structure parameters

• Formula: C21 H23 N O3 S
• Calculated formula: C21 H23 N O3 S
• SMILES: c12ccccc1[C@H]1C[C@H]([C@H]3[C@@](C)(N1S2(=O)=O)OCCC3)c1ccccc1
• Title of publication: Divergent access to polycyclic spiro- and fused-<i>N</i>,O-ketals through Bi(OTf)₃-catalyzed [4+2]-annulation of cyclic <i>N</i>-sulfonyl ketimines and alkynols.
• Authors of publication: Nakate, Ashwini K.; Kataria, Priyanka; Sambherao, Pooja I.; Krishna, Gamidi Rama; Kontham, Ravindar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 9
• Pages of publication: 1144 - 1147
• a: 10.2093 ± 0.0005 Å
• b: 12.452 ± 0.0006 Å
• c: 14.4031 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1831.01 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No