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Information card for entry 4125686
Preview
Coordinates | 4125686.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H19 F2 N O2 S |
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Calculated formula | C18 H19 F2 N O2 S |
SMILES | S(=O)(=O)(c1cc(F)cc(F)c1)C1CC(N(C)Cc2ccccc2)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 | 5.5183 ± 0.001 Å |
b | 12.654 ± 0.003 Å |
c | 12.84 ± 0.002 Å |
α | 81.396 ± 0.008° |
β | 81.489 ± 0.007° |
γ | 77.545 ± 0.007° |
Cell volume | 859.4 ± 0.3 Å3 |
Cell temperature | 100.15 K |
Ambient diffraction temperature | 100.15 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0532 |
Residual factor for significantly intense reflections | 0.0403 |
Weighted residual factors for significantly intense reflections | 0.0945 |
Weighted residual factors for all reflections included in the refinement | 0.1008 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
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.
The link is: https://www.crystallography.net/4125686.html
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Users of the data should acknowledge the original authors of the
structural data.