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Information card for entry 1540420
Preview
| Coordinates | 1540420.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-(methylsulfonyl)-2,3-diphenylbenzofuran |
|---|---|
| Formula | C21 H16 O3 S |
| Calculated formula | C21 H16 O3 S |
| SMILES | S(=O)(=O)(c1ccc2oc(c(c2c1)c1ccccc1)c1ccccc1)C |
| Title of publication | Palladium-catalyzed alkyne polyannulation of diphenols and unactivated internal diynes: a new synthetic route to functional heterocyclic polymers |
| Authors of publication | Zhang, Yun; Lam, Jacky W. Y.; Tang, Ben Zhong |
| Journal of publication | Polym. Chem. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 330 |
| a | 9.8165 ± 0.0006 Å |
| b | 12.2268 ± 0.001 Å |
| c | 14.5725 ± 0.0012 Å |
| α | 100.954 ± 0.007° |
| β | 94.518 ± 0.006° |
| γ | 103.585 ± 0.006° |
| Cell volume | 1655.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 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 all reflections | 0.0823 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540420.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1540420.cif |
| 176205 | 2016-02-05 | cif/ Updating files of 1540420 Original log message: Adding full bibliography for 1540420.cif. |
1540420.cif |
| 169734 | 2015-10-24 | cif/ Adding structures of 1540420 via cif-deposit CGI script. |
1540420.cif |
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Users of the data should acknowledge the original authors of the
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