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Information card for entry 4118780
Preview
Coordinates | 4118780.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H15 F2 N O2 S |
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Calculated formula | C15 H15 F2 N O2 S |
SMILES | [S@](=N)(=O)(C(F)(F)[C@](O)(C)c1ccccc1)c1ccccc1 |
Title of publication | Tuning the Reactivity of Difluoromethyl Sulfoximines from Electrophilic to Nucleophilic: Stereoselective Nucleophilic Difluoromethylation of Aryl Ketones |
Authors of publication | Xiao Shen; Wei Zhang; Chuanfa Ni; Yucheng Gu; Jinbo Hu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 16999 - 17002 |
a | 6.2177 ± 0.0004 Å |
b | 12.0255 ± 0.0007 Å |
c | 19.413 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1451.53 ± 0.15 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0313 |
Residual factor for significantly intense reflections | 0.0295 |
Weighted residual factors for significantly intense reflections | 0.0761 |
Weighted residual factors for all reflections included in the refinement | 0.0776 |
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/4118780.html
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Users of the data should acknowledge the original authors of the
structural data.