Information card for entry 4125688

Structure parameters

• Formula: C20 H21 F2 N O2 S
• Calculated formula: C20 H21 F2 N O2 S
• SMILES: S(=O)(=O)([C@@H]1C[C@@H](N2Cc3c(CC2)cccc3)CC1)c1cc(F)cc(F)c1
• 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: 63.0604 ± 0.0012 Å
• b: 6.0203 ± 0.0001 Å
• c: 9.4894 ± 0.0002 Å
• α: 90°
• β: 98.123 ± 0.001°
• γ: 90°
• Cell volume: 3566.44 ± 0.12 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No