Information card for entry 4132536

Structure parameters

• Formula: C19 H21 N O2 S
• Calculated formula: C19 H21 N O2 S
• SMILES: S(=O)(=O)(N1CC(=C)[C@H](CC1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Highly Enantioselective Nickel-Catalyzed Intramolecular Hydroalkenylation of N- and O-Tethered 1,6-Dienes To Form Six-Membered Heterocycles.
• Authors of publication: Li, Ke; Li, Mao-Lin; Zhang, Qi; Zhu, Shou-Fei; Zhou, Qi-Lin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7458 - 7461
• a: 5.6458 ± 0.0003 Å
• b: 26.6994 ± 0.0009 Å
• c: 6.107 ± 0.0002 Å
• α: 90°
• β: 115.687 ± 0.006°
• γ: 90°
• Cell volume: 829.59 ± 0.07 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.0382
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No