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Information card for entry 7118037
Preview
| Coordinates | 7118037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 O2 |
|---|---|
| Calculated formula | C25 H18 O2 |
| SMILES | O=C1Oc2c(c3c(CC1)cc1ccccc1c3c1ccccc1)cccc2 |
| Title of publication | A palladium-catalyzed tandem reaction of 2-(2-bromobenzylidene)cyclobutanone with 2-alkynylphenol. |
| Authors of publication | Pan, Xiaolin; Luo, Yong; Xia, Hong-Guang; Wu, Jie |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 92 |
| Pages of publication | 16483 - 16485 |
| a | 9.284 ± 0.008 Å |
| b | 9.32 ± 0.008 Å |
| c | 11.404 ± 0.009 Å |
| α | 77.278 ± 0.01° |
| β | 70.928 ± 0.009° |
| γ | 88.102 ± 0.009° |
| Cell volume | 908.9 ± 1.3 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118037.cif |
| 170144 | 2015-11-07 | cif/ Adding structures of 7118037 via cif-deposit CGI script. |
7118037.cif |
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Users of the data should acknowledge the original authors of the
structural data.