Information card for entry 7120679

Structure parameters

• Formula: C16 H10 F N O S
• Calculated formula: C16 H10 F N O S
• SMILES: S(C(=C\C(=O)c1ccccc1)/c1ccc(F)cc1)C#N
• Title of publication: A Stereoselective Thiocyanate Conjugate Addition to Electron Deficient Alkynes and Concomitant Cyclization to N, S-Heterocycles
• Authors of publication: Dwivedi, Vikas; Manda, Rajesh; Kumar, Ravi; Kant, Ruchir; Maddi, Sridhar Reddy
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.1286 ± 0.0018 Å
• b: 9.271 ± 0.003 Å
• c: 9.583 ± 0.004 Å
• α: 89.47 ± 0.02°
• β: 78.65 ± 0.02°
• γ: 63.696 ± 0.013°
• Cell volume: 710 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No