Information card for entry 4125437

Structure parameters

• Formula: C18 H18 F2 O3 S2
• Calculated formula: C18 H18 F2 O3 S2
• SMILES: S(=O)(=O)(c1cc(F)cc(F)c1)[C@H]1C[C@@H](Sc2ccc(OC)cc2)CC1
• Title of publication: Strain-Release Heteroatom Functionalization: Development, Scope, and Stereospecificity.
• Authors of publication: Lopchuk, Justin M.; Fjelbye, Kasper; Kawamata, Yu; Malins, Lara R.; Pan, Chung-Mao; Gianatassio, Ryan; Wang, Jie; Prieto, Liher; Bradow, James; Brandt, Thomas A.; Collins, Michael R.; Elleraas, Jeff; Ewanicki, Jason; Farrell, William; Fadeyi, Olugbeminiyi O.; Gallego, Gary M.; Mousseau, James J.; Oliver, Robert; Sach, Neal W.; Smith, Jason K.; Spangler, Jillian E.; Zhu, Huichin; Zhu, Jinjiang; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 3209 - 3226
• a: 7.8306 ± 0.0011 Å
• b: 5.4318 ± 0.0007 Å
• c: 20.139 ± 0.003 Å
• α: 90°
• β: 98.442 ± 0.006°
• γ: 90°
• Cell volume: 847.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No