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Information card for entry 1542671
Preview
| Coordinates | 1542671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H20 N2 O6 S |
|---|---|
| Calculated formula | C28 H20 N2 O6 S |
| SMILES | S1c2ccccc2C(=O)O[C@H]2N(C(=O)C1)[C@@]13O[C@]2(c2ccccc2)C(=O)c2ccccc2N1C(=O)CC3.S1c2ccccc2C(=O)O[C@@H]2N(C(=O)C1)[C@]13O[C@@]2(c2ccccc2)C(=O)c2ccccc2N1C(=O)CC3 |
| Title of publication | Photoassisted Diversity-Oriented Synthesis: Intramolecular Cycloadditions of Photogenerated Azaxylylenes with Oxazole Pendants, and Subsequent Postphotochemical Multicomponent Modifications. |
| Authors of publication | Kumar, N. N. Bhuvan; Kutateladze, Andrei G. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 3 |
| Pages of publication | 460 - 463 |
| a | 13.7519 ± 0.0002 Å |
| b | 14.9993 ± 0.0002 Å |
| c | 22.6562 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4673.27 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.784 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542671.cif |
| 177321 | 2016-03-04 | cif/ Adding structures of 1542671 via cif-deposit CGI script. |
1542671.cif |
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