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Information card for entry 1554979
Preview
| Coordinates | 1554979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H24 F2 O5 |
|---|---|
| Calculated formula | C30 H24 F2 O5 |
| SMILES | C(=O)(C1(C(=O)OC)Cc2c(c(c(c(c2C1)C)C(=C)O)c1ccc(cc1)F)C#Cc1ccc(cc1)F)OC |
| Title of publication | Direct methylation and carbonylation of in situ generated arynes via HDDA-Wittig coupling |
| Authors of publication | Liu, Baohua; Mao, Chunyan; Hu, Qiong; Yao, Liangliang; Hu, Yimin |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 15 |
| Pages of publication | 2788 |
| a | 14.1655 ± 0.0013 Å |
| b | 22.469 ± 0.002 Å |
| c | 16.419 ± 0.0015 Å |
| α | 90° |
| β | 98.419 ± 0.001° |
| γ | 90° |
| Cell volume | 5169.6 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1689 |
| Residual factor for significantly intense reflections | 0.1089 |
| Weighted residual factors for significantly intense reflections | 0.3402 |
| Weighted residual factors for all reflections included in the refinement | 0.3959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.349 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554979.cif |
| 238250 | 2019-11-24 | cif/ Adding structures of 1554979, 1554980 via cif-deposit CGI script. |
1554979.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.