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Information card for entry 4129033
Preview
| Coordinates | 4129033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H17 I O |
|---|---|
| Calculated formula | C22 H17 I O |
| SMILES | IC1=C(C2(c3c1cccc3)C(=CC(=O)C=C2C)C)c1ccccc1 |
| Title of publication | Glycosylation with 3,5-Dimethyl-4-(2'-phenylethynylphenyl)phenyl (EPP) Glycosides via a Dearomative Activation Mechanism. |
| Authors of publication | Hu, Zhifei; Tang, Yu; Yu, Biao |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 12 |
| Pages of publication | 4806 - 4810 |
| a | 11.4777 ± 0.0005 Å |
| b | 11.7014 ± 0.0005 Å |
| c | 15.3255 ± 0.0006 Å |
| α | 97.482 ± 0.001° |
| β | 90.147 ± 0.001° |
| γ | 118.95 ± 0.001° |
| Cell volume | 1780.65 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0266 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0518 |
| Weighted residual factors for all reflections included in the refinement | 0.055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129033.cif |
| 222040 | 2019-11-03 | cif/ Adding structures of 4129033 via cif-deposit CGI script. |
4129033.cif |
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Users of the data should acknowledge the original authors of the
structural data.