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Information card for entry 4038407
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Coordinates | 4038407.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H8 F3 N O S |
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Calculated formula | C12 H8 F3 N O S |
Title of publication | Synthesis of α-Trifluoromethylthio-α,β-unsaturated Carbonyl Compounds by DABCO-Mediated Electrophilic Trifluoromethylthiolation with <i>N</i>-SCF<sub>3</sub>-dibenzenesulfonimide. |
Authors of publication | Yoo, Jeyeon; Ha, Heun-Jong; Kim, Bora; Cho, Chang-Woo |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2020 |
a | 8.2239 ± 0.001 Å |
b | 11.2158 ± 0.0011 Å |
c | 25.146 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2319.4 ± 0.5 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0823 |
Residual factor for significantly intense reflections | 0.0588 |
Weighted residual factors for significantly intense reflections | 0.1393 |
Weighted residual factors for all reflections included in the refinement | 0.1554 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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252289 (current) | 2020-05-23 | cif/ Adding structures of 4038407 via cif-deposit CGI script. |
4038407.cif |
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Users of the data should acknowledge the original authors of the
structural data.