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Information card for entry 1555079
Preview
| Coordinates | 1555079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 N O3 |
|---|---|
| Calculated formula | C16 H13 N O3 |
| SMILES | c1cc(ccc1)C1C(=O)N(C(=O)O1)Cc1ccccc1 |
| Title of publication | Selectfluor™-catalyzed oxidative cyclization of ynamides enables facile synthesis of oxazolidine-2,4-diones |
| Authors of publication | He, Guangke; Li, Yuan; Yu, Zilun; Chen, Zhaoqiang; Tang, Yongming; Song, Guangliang; Loh, Teck-Peng |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 21 |
| Pages of publication | 3644 |
| a | 14.099 ± 0.002 Å |
| b | 5.2916 ± 0.0009 Å |
| c | 9.1495 ± 0.0016 Å |
| α | 90° |
| β | 101.496 ± 0.007° |
| γ | 90° |
| Cell volume | 668.92 ± 0.19 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555079.cif |
| 238305 | 2019-11-24 | cif/ Adding structures of 1555079 via cif-deposit CGI script. |
1555079.cif |
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Users of the data should acknowledge the original authors of the
structural data.