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Information card for entry 1553554
Preview
| Coordinates | 1553554.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | iodo methoxy phenyl methyl phenylselenophene |
|---|---|
| Chemical name | 3-iodo-5-(methoxy(phenyl)methyl)-2-phenylselenophene |
| Formula | C18 H15 I O Se |
| Calculated formula | C18 H15 I O Se |
| SMILES | Ic1c([se]c(C(OC)c2ccccc2)c1)c1ccccc1 |
| Title of publication | Iodine-mediated regioselective 5-endo-dig electrophilic cyclization reaction of selenoenynes: synthesis of selenophene derivatives |
| Authors of publication | Pistoia, Renan P.; Roehrs, Juliano A.; Back, Davi F.; Zeni, Gilson |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | 277 |
| a | 20.3 ± 0.005 Å |
| b | 5.882 ± 0.005 Å |
| c | 27.651 ± 0.005 Å |
| α | 90 ± 0.002° |
| β | 94.075 ± 0.003° |
| γ | 90 ± 0.001° |
| Cell volume | 3293 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0854 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.0627 |
| Weighted residual factors for all reflections included in the refinement | 0.0699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235127 (current) | 2019-11-23 | cif/ Adding structures of 1553554, 1553555 via cif-deposit CGI script. |
1553554.cif |
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Users of the data should acknowledge the original authors of the
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