Information card for entry 4033958

Structure parameters

• Formula: C17 H9 F3 N2
• Calculated formula: C17 H9 F3 N2
• SMILES: C(c1cccc(c1)C#C/C=C(c1ccccn1)\C#N)(F)(F)F
• Title of publication: Metal-Free Aminothiation of Alkynes: Three-Component Tandem Annulation toward Indolizine Thiones from 2-Alkylpyridines, Ynals, and Elemental Sulfur.
• Authors of publication: Chen, Zhengwang; Liang, Pei; Xu, Fan; Deng, Zhen; Long, Lipeng; Luo, Guotian; Ye, Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12639 - 12647
• a: 7.431 ± 0.005 Å
• b: 8.205 ± 0.005 Å
• c: 12.763 ± 0.005 Å
• α: 79.853 ± 0.005°
• β: 80.198 ± 0.005°
• γ: 71.077 ± 0.005°
• Cell volume: 719.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No