Information card for entry 4125440

Structure parameters

• Formula: C22 H26 F2 N2 O2 S
• Calculated formula: C22 H26 F2 N2 O2 S
• SMILES: S(=O)(=O)(C1C[C@@H](N2CCN(CC2)Cc2ccccc2)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: 9.5529 ± 0.0003 Å
• b: 5.9734 ± 0.0002 Å
• c: 35.8785 ± 0.0011 Å
• α: 90°
• β: 90.348 ± 0.002°
• γ: 90°
• Cell volume: 2047.31 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No