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Information card for entry 7157366
Preview
| Coordinates | 7157366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H12 N2 O |
|---|---|
| Calculated formula | C11 H12 N2 O |
| SMILES | N1C(=O)C(=NC1(C)C)c1ccccc1 |
| Title of publication | Novel one-pot synthesis of imidazolinones from esters: a concise synthesis of GSK2137305. |
| Authors of publication | Xing, Naiguo; Huang, Jiangkun; Wang, Peng; Luo, Lan; Zheng, Shilong; He, Ling |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 11 |
| Pages of publication | 2175 - 2181 |
| a | 5.9234 ± 0.001 Å |
| b | 9.2189 ± 0.0014 Å |
| c | 19.396 ± 0.003 Å |
| α | 90° |
| β | 92.203 ± 0.004° |
| γ | 90° |
| Cell volume | 1058.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157366.cif |
| 250371 | 2020-04-05 | cif/ Updating files of 7157366 Original log message: Adding full bibliography for 7157366.cif. |
7157366.cif |
| 248483 | 2020-02-27 | cif/ Adding structures of 7157366 via cif-deposit CGI script. |
7157366.cif |
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Users of the data should acknowledge the original authors of the
structural data.