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Information card for entry 1513429
Preview
| Coordinates | 1513429.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H17 N S |
|---|---|
| Calculated formula | C24 H17 N S |
| SMILES | CSc1nc2ccccc2c2c1c1ccccc1c(c2)c1ccccc1 |
| Title of publication | Alkyltriflate-Triggered Annulation of Arylisothiocyanates and Alkynes Leading to Multiply Substituted Quinolines through Domino Electrophilic Activation. |
| Authors of publication | Zhao, Peng; Yan, Xiaoyu; Yin, Hang; Xi, Chanjuan |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 4 |
| Pages of publication | 1120 - 1123 |
| a | 9.953 ± 0.002 Å |
| b | 18.073 ± 0.004 Å |
| c | 18.081 ± 0.004 Å |
| α | 116.66 ± 0.03° |
| β | 100.49 ± 0.03° |
| γ | 100.58 ± 0.03° |
| Cell volume | 2724.7 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513429.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513429.cif |
| 104550 | 2014-03-11 | cif/ Adding structures of 1513429 via cif-deposit CGI script. |
1513429.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.