Information card for entry 1558531

Structure parameters

• Formula: C16 H19 N O3 S
• Calculated formula: C16 H19 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H]2C(=O)CC[C@@H]1C2)C=C)c1ccccc1
• Title of publication: Dual catalytic enantioselective desymmetrization of allene-tethered cyclohexanones
• Authors of publication: Zhang, Lin; Yamazaki, Ken; Leitch, Jamie A.; Manzano, Ruben; Atkinson, Victoria A. M.; Hamlin, Trevor A.; Dixon, Darren J.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 9.726 ± 0.0002 Å
• b: 11.7737 ± 0.0003 Å
• c: 13.0343 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1492.57 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0328
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9981
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No