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Information card for entry 7126394
Preview
| Coordinates | 7126394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 N O2 S |
|---|---|
| Calculated formula | C13 H15 N O2 S |
| SMILES | S1CCN(/C1=C/C(=O)OCC)c1ccccc1 |
| Title of publication | A three-component reaction of phosphorus ylides with isocyanates: facile synthesis of 2-amino-3-carboxylate-4-quinolones. |
| Authors of publication | Babu, Kaki Raveendra; Han, Wendan; Chen, Jian-Bo; Li, Yang; Tang, Yuhai; Zhang, Wenquan; Xu, Wenbo; Xu, Silong |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 44 |
| Pages of publication | 5909 - 5912 |
| a | 15.037 ± 0.007 Å |
| b | 5.654 ± 0.003 Å |
| c | 16.695 ± 0.008 Å |
| α | 90° |
| β | 116.037 ± 0.005° |
| γ | 90° |
| Cell volume | 1275.3 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126394.cif |
| 252680 | 2020-06-05 | cif/ Updating files of 7126391, 7126392, 7126393, 7126394 Original log message: Adding full bibliography for 7126391--7126394.cif. |
7126394.cif |
| 250902 | 2020-04-18 | cif/ Adding structures of 7126391, 7126392, 7126393, 7126394 via cif-deposit CGI script. |
7126394.cif |
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Users of the data should acknowledge the original authors of the
structural data.