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Information card for entry 1554997
Preview
Coordinates | 1554997.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H18 N4 O4 S |
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Calculated formula | C21 H18 N4 O4 S |
SMILES | s1cccc1c1noc(c1N(=O)=O)C[C@H](CC(=O)c1nccn1C)c1ccccc1 |
Title of publication | A chiral-at-metal asymmetric catalyzed vinylogous Michael addition of ortho-methyl aromatic nitro compounds for isoxazole derivative synthesis |
Authors of publication | Li, Shi-Wu; Du, Yu; Kang, Qiang |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2019 |
Journal volume | 6 |
Journal issue | 15 |
Pages of publication | 2775 |
a | 6.0211 ± 0.0002 Å |
b | 16.1241 ± 0.0005 Å |
c | 20.634 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2003.25 ± 0.1 Å3 |
Cell temperature | 127 ± 2 K |
Ambient diffraction temperature | 127 ± 2 K |
Number of distinct elements | 5 |
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 | 0.104 |
Residual factor for significantly intense reflections | 0.0916 |
Weighted residual factors for significantly intense reflections | 0.2275 |
Weighted residual factors for all reflections included in the refinement | 0.2394 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
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/1554997.html
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