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Information card for entry 1556720
Preview
| Coordinates | 1556720.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 N O |
|---|---|
| Calculated formula | C18 H13 N O |
| SMILES | O=C(Cc1c2c([nH]c1)cccc2)C#Cc1ccccc1 |
| Title of publication | Visible-light-induced intramolecular charge transfer in the radical spirocyclisation of indole-tethered ynones |
| Authors of publication | Ho, Hon Eong; Pagano, Angela; Rossi-Ashton, James A.; Donald, James R.; Epton, Ryan G.; Churchill, Jonathan C.; James, Michael J.; O'Brien, Peter; Taylor, Richard J. K.; Unsworth, William P. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 1353 - 1360 |
| a | 11.42288 ± 0.00017 Å |
| b | 8.41061 ± 0.00012 Å |
| c | 28.0872 ± 0.0003 Å |
| α | 90° |
| β | 100.454 ± 0.0013° |
| γ | 90° |
| Cell volume | 2653.64 ± 0.06 Å3 |
| Cell temperature | 110 ± 0.1 K |
| Ambient diffraction temperature | 110 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556720.cif |
| 257308 | 2020-10-06 | cif/ Updating files of 1556719, 1556720, 1556721, 1556722, 1556723 Original log message: Adding full bibliography for 1556719--1556723.cif. |
1556720.cif |
| 248880 | 2020-03-05 | cif/ Updating files of 1556719, 1556720, 1556721, 1556722, 1556723 Original log message: Adding full bibliography for 1556719--1556723.cif. |
1556720.cif |
| 245549 | 2019-12-24 | cif/ Adding structures of 1556719, 1556720, 1556721, 1556722, 1556723 via cif-deposit CGI script. |
1556720.cif |
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Users of the data should acknowledge the original authors of the
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