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Information card for entry 1554322
Preview
Coordinates | 1554322.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H21 N O4 S |
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Calculated formula | C26 H21 N O4 S |
SMILES | S1c2c(N3C=C([C@@H](c4ccccc4)[C@@H]3[C@@]1(O)c1ccccc1)C(=O)C(=O)OC)cccc2 |
Title of publication | Enantioselective [3 + 2] cycloaddition and rearrangement of thiazolium salts to synthesize thiazole and 1,4-thiazine derivatives |
Authors of publication | Zhang, Xiying; Liu, Xiaohua; Zhang, Jianlin; Zhang, Dong; Lin, Lili; Feng, Xiaoming |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2018 |
Journal volume | 5 |
Journal issue | 13 |
Pages of publication | 2126 |
a | 6.3467 ± 0.00018 Å |
b | 16.1435 ± 0.0004 Å |
c | 10.7987 ± 0.0003 Å |
α | 90° |
β | 96.301 ± 0.003° |
γ | 90° |
Cell volume | 1099.73 ± 0.05 Å3 |
Cell temperature | 295.97 ± 0.11 K |
Ambient diffraction temperature | 295.97 ± 0.11 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 | 0.0639 |
Residual factor for significantly intense reflections | 0.0618 |
Weighted residual factors for significantly intense reflections | 0.1519 |
Weighted residual factors for all reflections included in the refinement | 0.1572 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1554322.html
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