Information card for entry 4115620

Structure parameters

• Formula: C21 H19 F3
• Calculated formula: C21 H19 F3
• SMILES: FC(/C(=C(\c1ccccc1)CCCC)C#Cc1ccccc1)(F)F
• Title of publication: New, General, and Stereoselective Synthesis of CF3-Containing Tri- and Tetrasubstituted Oxiranes and Tetrasubstituted Alkenes
• Authors of publication: Masaki Shimizu; Takuya Fujimoto; Hiroshi Minezaki; Takeshi Hata; Tamejiro Hiyama
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 6947 - 6948
• a: 5.9675 ± 0.0005 Å
• b: 17.107 ± 0.0013 Å
• c: 9.1531 ± 0.0007 Å
• α: 90°
• β: 104.289 ± 0.002°
• γ: 90°
• Cell volume: 905.5 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No