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Information card for entry 1566355
Preview
Coordinates | 1566355.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H24 Cl F N2 O4 |
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Calculated formula | C21 H24 Cl F N2 O4 |
SMILES | Clc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@](F)(N(=O)=O)CCc2ccccc2)cc1 |
Title of publication | Fluorine-induced diastereodivergence discovered in an equally rare enantioselective syn-aza-Henry reaction |
Authors of publication | Bing, Jade A.; Schley, Nathan D.; Johnston, Jeffrey N. |
Journal of publication | Chemical Science |
Year of publication | 2022 |
a | 12.8885 ± 0.0003 Å |
b | 5.3127 ± 0.0002 Å |
c | 15.1705 ± 0.0004 Å |
α | 90° |
β | 95.058 ± 0.002° |
γ | 90° |
Cell volume | 1034.72 ± 0.05 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0372 |
Residual factor for significantly intense reflections | 0.0361 |
Weighted residual factors for significantly intense reflections | 0.0916 |
Weighted residual factors for all reflections included in the refinement | 0.0927 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1566355.html
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