Information card for entry 1519418

Structure parameters

• Formula: C17 H17 F S
• Calculated formula: C17 H17 F S
• SMILES: S1CCC[C@H]1C(F)(c1ccccc1)c1ccccc1
• Title of publication: Can acyclic conformational control be achieved via a sulfur‒fluorine gauche effect?
• Authors of publication: Thiehoff, C.; Holland, M. C.; Daniliuc, C.; Houk, K. N.; Gilmour, R.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3565
• a: 7.9685 ± 0.0007 Å
• b: 11.0136 ± 0.0009 Å
• c: 16.1416 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1416.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No