Information card for entry 4021342

Structure parameters

• Formula: C18 H18 F6 O3
• Calculated formula: C18 H18 F6 O3
• SMILES: FC(F)(F)C(O)(C[C@@H]1[C@@H]2[C@H]3O[C@H](O[C@H]3[C@H](C1)C2)c1ccccc1)C(F)(F)F.FC(F)(F)C(O)(C[C@H]1[C@H]2[C@@H]3O[C@@H](O[C@@H]3[C@@H](C1)C2)c1ccccc1)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: 27.5075 ± 0.0005 Å
• b: 7.0079 ± 0.0002 Å
• c: 18.2798 ± 0.0004 Å
• α: 90°
• β: 106.701 ± 0.002°
• γ: 90°
• Cell volume: 3375.15 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No