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Information card for entry 4131536
Preview
Coordinates | 4131536.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H9 F3 O S |
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Calculated formula | C10 H9 F3 O S |
SMILES | O1C[C@]1(C(F)(F)F)c1ccc(cc1)SC |
Title of publication | Palladium-Catalyzed Negishi Coupling of α-CF<sub>3</sub> Oxiranyl Zincate: Access to Chiral CF<sub>3</sub>-Substituted Benzylic Tertiary Alcohols. |
Authors of publication | Zhang, Hu; Buchwald, Stephen L. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 33 |
Pages of publication | 11590 - 11594 |
a | 8.187 ± 0.0013 Å |
b | 5.4348 ± 0.0008 Å |
c | 11.5306 ± 0.0018 Å |
α | 90° |
β | 98.017 ± 0.003° |
γ | 90° |
Cell volume | 508.04 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.0293 |
Residual factor for significantly intense reflections | 0.0279 |
Weighted residual factors for significantly intense reflections | 0.0686 |
Weighted residual factors for all reflections included in the refinement | 0.0695 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4131536.html
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