Information card for entry 7132160

Structure parameters

• Chemical name: N-((1S,2S)-2-hydroxy-1-phenylpent-4-en-1-yl)-4-methylbenzenesulfonamide
• Formula: C18 H21 N O3 S
• Calculated formula: C18 H21 N O3 S
• SMILES: S(=O)(=O)(N[C@H]([C@@H](O)CC=C)c1ccccc1)c1ccc(cc1)C
• Title of publication: Aminoalcohol derivatives by nickel-catalyzed enantioselective coupling of imines and dienol ethers
• Authors of publication: Kim, Jae Yeon; Davies, Thomas Q.; Fuerstner, Alois
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 7.7766 ± 0.0004 Å
• b: 10.4591 ± 0.0005 Å
• c: 11.6939 ± 0.0006 Å
• α: 63.794 ± 0.002°
• β: 86.998 ± 0.002°
• γ: 89.877 ± 0.002°
• Cell volume: 851.97 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No