Information card for entry 1555012

Structure parameters

• Formula: C8 H11 F3 N2 O S
• Calculated formula: C8 H11 F3 N2 O S
• SMILES: S(C(C(=O)N(C)C)(CC(F)(F)F)C)C#N
• Title of publication: Copper-Catalyzed Intermolecular Trifluoromethylthiocyanation of Alkenes: Convenient Access to CF3-Containing Alkyl Thiocyanates.
• Authors of publication: Liang, Zhaoli; Wang, Fei; Chen, Pinhong; Liu, Guosheng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2438 - 2441
• a: 8.4044 ± 0.0011 Å
• b: 11.3774 ± 0.0015 Å
• c: 11.5451 ± 0.0015 Å
• α: 90°
• β: 96.16 ± 0.003°
• γ: 90°
• Cell volume: 1097.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No