Information card for entry 4021343

Structure parameters

• Formula: C18 H20 F6 O3
• Calculated formula: C18 H20 F6 O3
• SMILES: FC(F)(F)C(O)(C[C@H]1C[C@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@@H]1C2)C(F)(F)F.FC(F)(F)C(O)(C[C@@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](O)[C@H]1C2)C(F)(F)F
• Title of publication: Synthesis and Characterization of Norbornanediol Isomers and Their Fluorinated Analogues
• Authors of publication: Scott M. Grayson; Brian K. Long; Shiro Kusomoto; Brian P. Osborn; Ryan P. Callahan; Charles R. Chambers; C. Grant Willson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 341 - 344
• a: 8.6062 ± 0.0001 Å
• b: 13.2352 ± 0.0002 Å
• c: 17.0519 ± 0.0003 Å
• α: 110.104 ± 0.001°
• β: 94.328 ± 0.001°
• γ: 90.126 ± 0.001°
• Cell volume: 1817.93 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No