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Information card for entry 4036510
Preview
| Coordinates | 4036510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-iodo-5-phenyl-2-(3,4,5-trimethoxybenzoyl)selenophene |
|---|---|
| Chemical name | (4-iodo-5-phenylselenophene-2yl)(3,4,5-trimethoxybenzoyl)methanone |
| Formula | C20 H17 I O4 Se |
| Calculated formula | C20 H17 I O4 Se |
| SMILES | C(=O)(c1cc(c(c(c1)OC)OC)OC)c1cc(c(c2ccccc2)[se]1)I |
| Title of publication | Diorganyl Dichalcogenides-Promoted Nucleophilic Closure of 1,4-Diyn-3-ols: Synthesis of 2-Benzoyl Chalcogenophenes. |
| Authors of publication | Roehrs, Juliano A.; Pistoia, Renan P.; Back, Davi F.; Zeni, Gilson |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12470 - 12481 |
| a | 8.3426 ± 0.0003 Å |
| b | 7.7556 ± 0.0003 Å |
| c | 30.44 ± 0.001 Å |
| α | 90° |
| β | 93.011 ± 0.002° |
| γ | 90° |
| Cell volume | 1966.81 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.218 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036510.cif |
| 234794 | 2019-11-23 | cif/ Adding structures of 4036510 via cif-deposit CGI script. |
4036510.cif |
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Users of the data should acknowledge the original authors of the
structural data.