Information card for entry 4033292

Structure parameters

• Formula: C20.5 H26 F3.85 O2
• Calculated formula: C21 H26 F4 O2
• SMILES: FC1(F)[C@]2(O)c3ccccc3[C@@]3(O)C2(CC(C3(F)F)C(C)C)C[C@H]1C(C)C.FC1(F)[C@@]2(O)c3ccccc3[C@]3(O)C2(CC(C3(F)F)C(C)C)C[C@@H]1C(C)C
• Title of publication: Synthesis of C2-Symmetric gem-Difluoromethylenated Angular Triquinanes.
• Authors of publication: Thaharn, Watcharaporn; Soorukram, Darunee; Kuhakarn, Chutima; Reutrakul, Vichai; Pohmakotr, Manat
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 8.5396 ± 0.0003 Å
• b: 22.9076 ± 0.0009 Å
• c: 10.1423 ± 0.0004 Å
• α: 90°
• β: 110.364 ± 0.001°
• γ: 90°
• Cell volume: 1860.05 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No