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Information card for entry 1551408
Preview
| Coordinates | 1551408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 O2 |
|---|---|
| Calculated formula | C22 H18 O2 |
| SMILES | C[C@]12C=CC(=O)C[C@H]1C(=C\C#Cc1ccc3c(c1)cccc3)/CO2 |
| Title of publication | Hydroalkynylative cyclization of 1,6-enynes with terminal alkynes |
| Authors of publication | Teng, Qi; Thirupathi, Nuligonda; Tung, Chen-Ho; Xu, Zhenghu |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 8.217 ± 0.0002 Å |
| b | 7.7716 ± 0.0002 Å |
| c | 13.2349 ± 0.0003 Å |
| α | 90° |
| β | 90.843 ± 0.002° |
| γ | 90° |
| Cell volume | 845.08 ± 0.04 Å3 |
| Cell temperature | 172.99 ± 0.1 K |
| Ambient diffraction temperature | 172.99 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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 |
|---|---|---|---|
| 215939 (current) | 2019-06-14 | cif/ Adding structures of 1551408, 1551409 via cif-deposit CGI script. |
1551408.cif |
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Users of the data should acknowledge the original authors of the
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