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Information card for entry 1560100
Preview
| Coordinates | 1560100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H16 O |
|---|---|
| Calculated formula | C23 H16 O |
| SMILES | O=C1C(=C(c2ccccc2)c2ccccc2)c2c(cccc2)C=C1 |
| Title of publication | o-Quinone methide with overcrowded olefin component as a dehydridation catalyst under aerobic photoirradiation conditions |
| Authors of publication | Uraguchi, Daisuke; Kato, Kohsuke; Ooi, Takashi |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 2778 - 2783 |
| a | 9.3347 ± 0.0013 Å |
| b | 10.0778 ± 0.0014 Å |
| c | 16.957 ± 0.003 Å |
| α | 90° |
| β | 101.582 ± 0.003° |
| γ | 90° |
| Cell volume | 1562.7 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560100.cif |
| 263690 | 2021-04-05 | cif/ Updating files of 1560100, 1560101, 1560102 Original log message: Adding full bibliography for 1560100--1560102.cif. |
1560100.cif |
| 261011 | 2021-01-17 | cif/ Adding structures of 1560100, 1560101, 1560102 via cif-deposit CGI script. |
1560100.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.