Information card for entry 4115618

Structure parameters

• Chemical name: (3R*,4R*)-3,4-epoxy-4-(hydroxydiphenyl)methyl-1-phenyl -3-trifluoromethyloct-1-yne
• Formula: C28 H25 F3 O2
• Calculated formula: C28 H25 F3 O2
• SMILES: OC([C@]1(O[C@@]1(C#Cc1ccccc1)C(F)(F)F)CCCC)(c1ccccc1)c1ccccc1.OC([C@@]1(O[C@]1(C#Cc1ccccc1)C(F)(F)F)CCCC)(c1ccccc1)c1ccccc1
• 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: 9.1478 ± 0.0005 Å
• b: 9.7682 ± 0.0005 Å
• c: 26.9267 ± 0.0013 Å
• α: 90°
• β: 93.805 ± 0.001°
• γ: 90°
• Cell volume: 2400.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No