Information card for entry 4029086

Structure parameters

• Formula: C14 H14 F I O3
• Calculated formula: C14 H14 F I O3
• SMILES: C1([C@@H]2CC[C@H]1[C@]13[C@H]4CC[C@@H]([C@]21C(=O)OC3=O)C4I)F
• Title of publication: Modulating "jousting" C-F—H-C interactions with a bit of hydrogen bonding.
• Authors of publication: Struble, Mark D.; Strull, Jessica; Patel, Kishan; Siegler, Maxime A.; Lectka, Thomas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 1 - 6
• a: 21.9855 ± 0.0004 Å
• b: 8.06787 ± 0.00016 Å
• c: 13.8359 ± 0.0003 Å
• α: 90°
• β: 91.2493 ± 0.0018°
• γ: 90°
• Cell volume: 2453.58 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0188
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No