Information card for entry 4102785

Structure parameters

• Formula: C19 H19 N S
• Calculated formula: C19 H19 N S
• SMILES: S=C(N(C)C)C[C@@H](C#Cc1ccccc1)c1ccccc1
• Title of publication: Direct Catalytic Asymmetric Conjugate Addition of Terminal Alkynes to α,β-Unsaturated Thioamides
• Authors of publication: Ryo Yazaki; Naoya Kumagai; Masakatsu Shibasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10275 - 10277
• a: 4.8515 ± 0.0002 Å
• b: 10.4926 ± 0.0004 Å
• c: 15.8543 ± 0.0007 Å
• α: 90°
• β: 91.852 ± 0.002°
• γ: 90°
• Cell volume: 806.64 ± 0.06 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No