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Information card for entry 1520448
Preview
| Coordinates | 1520448.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 N O3 S2 |
|---|---|
| Calculated formula | C16 H15 N O3 S2 |
| SMILES | S1(=O)(=O)c2c(SC(=C\c3ccccc3)/N1C)cc(OC)cc2 |
| Title of publication | Use of Elemental Sulfur or Selenium in a Novel One-Pot Copper-Catalyzed Tandem Cyclization of Functionalized Ynamides Leading to Benzosultams. |
| Authors of publication | Siva Reddy, Alla; Kumara Swamy, K. C. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 2996 - 2999 |
| a | 9.7686 ± 0.0008 Å |
| b | 10.4236 ± 0.001 Å |
| c | 16.0412 ± 0.0015 Å |
| α | 90.974 ± 0.008° |
| β | 91.846 ± 0.007° |
| γ | 107.681 ± 0.008° |
| Cell volume | 1554.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520448.cif |
| 141405 | 2015-07-09 | cif/ Updating files of 1520446, 1520447, 1520448, 1520449, 1520450 Original log message: Adding full bibliography for 1520446--1520450.cif. |
1520448.cif |
| 138954 | 2015-06-09 | cif/ Adding structures of 1520446, 1520447, 1520448, 1520449, 1520450 via cif-deposit CGI script. |
1520448.cif |
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Users of the data should acknowledge the original authors of the
structural data.