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Information card for entry 7156008
Preview
| Coordinates | 7156008.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 I N S |
|---|---|
| Calculated formula | C12 H8 I N S |
| SMILES | Ic1c2cc3c(nc2sc1)ccc(c3)C |
| Title of publication | Synthesis of thieno[2,3-b]quinoline and selenopheno[2,3-b]quinoline derivatives via iodocyclization reaction and a DFT mechanistic study. |
| Authors of publication | Sonawane, Amol D.; Garud, Dinesh R.; Udagawa, Taro; Koketsu, Mamoru |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 2 |
| Pages of publication | 245 - 255 |
| a | 14.189 ± 0.014 Å |
| b | 4.122 ± 0.004 Å |
| c | 19.078 ± 0.019 Å |
| α | 90° |
| β | 96.17 ± 0.012° |
| γ | 90° |
| Cell volume | 1109.4 ± 1.9 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/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.809 |
| Diffraction radiation wavelength | 0.7107 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. |
7156008.cif |
| 230713 | 2019-11-17 | cif/ Updating files of 7156008 Original log message: Adding full bibliography for 7156008.cif. |
7156008.cif |
| 203965 | 2017-12-05 | cif/ Adding structures of 7156008 via cif-deposit CGI script. |
7156008.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.