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Information card for entry 1555472
Preview
| Coordinates | 1555472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H12 O3 |
|---|---|
| Calculated formula | C18 H12 O3 |
| SMILES | O=C1c2c(cccc2)C(=C(O)C=C1)C(=O)c1ccccc1 |
| Title of publication | Gold-Catalyzed Synthesis of Tropone and Its Analogues via Oxidative Ring Expansion of Alkynyl Quinols. |
| Authors of publication | Zhao, Jidong; Liu, Jun; Xie, Xin; Li, Shi; Liu, Yuanhong |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 23 |
| Pages of publication | 5926 - 5929 |
| a | 7.4224 ± 0.0019 Å |
| b | 7.787 ± 0.002 Å |
| c | 12.133 ± 0.003 Å |
| α | 99.775 ± 0.005° |
| β | 91.453 ± 0.005° |
| γ | 97.925 ± 0.005° |
| Cell volume | 683.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238745 (current) | 2019-11-24 | cif/ Adding structures of 1555472 via cif-deposit CGI script. |
1555472.cif |
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Users of the data should acknowledge the original authors of the
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