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Information card for entry 4125685
Preview
Coordinates | 4125685.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H10 F2 O2 S |
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Calculated formula | C11 H10 F2 O2 S |
SMILES | S(=O)(=O)([C@]12CC[C@H]1C2)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 | 6.7986 ± 0.0006 Å |
b | 11.0791 ± 0.0009 Å |
c | 13.905 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1047.36 ± 0.15 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
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 | 0.0401 |
Residual factor for significantly intense reflections | 0.0376 |
Weighted residual factors for significantly intense reflections | 0.0953 |
Weighted residual factors for all reflections included in the refinement | 0.0978 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
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Users of the data should acknowledge the original authors of the
structural data.