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Information card for entry 7240415
Preview
| Coordinates | 7240415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 N2 O2 S |
|---|---|
| Calculated formula | C23 H22 N2 O2 S |
| SMILES | c1(c2c(cccc2)O)[nH]c(c(c2ccccc2)n1)c1ccccc1.CS(C)=O |
| Title of publication | Visible light-induced aerobic oxidation of diarylalkynes to α-diketones catalyzed by copper-superoxo at room temperature |
| Authors of publication | Charpe, Vaibhav Pramod; Sagadevan, Arunachalam; Hwang, Kuo Chu |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 14 |
| Pages of publication | 4426 - 4432 |
| a | 9.3322 ± 0.0005 Å |
| b | 10.0321 ± 0.0005 Å |
| c | 11.8425 ± 0.0006 Å |
| α | 95.845 ± 0.002° |
| β | 105.956 ± 0.002° |
| γ | 109.513 ± 0.002° |
| Cell volume | 981.56 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0566 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240415.cif |
| 257606 | 2020-10-06 | cif/ Updating files of 7240411, 7240412, 7240413, 7240414, 7240415 Original log message: Adding full bibliography for 7240411--7240415.cif. |
7240415.cif |
| 255021 | 2020-08-06 | cif/ Updating files of 7240411, 7240412, 7240413, 7240414, 7240415 Original log message: Adding full bibliography for 7240411--7240415.cif. |
7240415.cif |
| 251203 | 2020-04-28 | cif/ Adding structures of 7240411, 7240412, 7240413, 7240414, 7240415 via cif-deposit CGI script. |
7240415.cif |
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Users of the data should acknowledge the original authors of the
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