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Information card for entry 1543892
Preview
| Coordinates | 1543892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H12 N2 O S2 |
|---|---|
| Calculated formula | C20 H12 N2 O S2 |
| SMILES | s1c(nc2c1cccc2)c1c(O)c(ccc1)c1sc2c(n1)cccc2 |
| Title of publication | Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling. |
| Authors of publication | Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 169 - 173 |
| a | 7.3899 ± 0.0001 Å |
| b | 13.5531 ± 0.0002 Å |
| c | 32.123 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3217.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1153 |
| Residual factor for significantly intense reflections | 0.0684 |
| Weighted residual factors for significantly intense reflections | 0.1715 |
| Weighted residual factors for all reflections included in the refinement | 0.2246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 1.54187 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. |
1543892.cif |
| 196319 | 2017-05-06 | cif/ Updating files of 1543891, 1543892, 1543893, 1543894 Original log message: Adding full bibliography for 1543891--1543894.cif. |
1543892.cif |
| 191538 | 2017-02-04 | cif/ Updating files of 1543891, 1543892, 1543893, 1543894 Original log message: Adding full bibliography for 1543891--1543894.cif. |
1543892.cif |
| 185795 | 2016-08-13 | cif/ Adding structures of 1543891, 1543892, 1543893, 1543894 via cif-deposit CGI script. |
1543892.cif |
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Users of the data should acknowledge the original authors of the
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