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Information card for entry 1519695
Preview
| Coordinates | 1519695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 O2 |
|---|---|
| Calculated formula | C23 H22 O2 |
| SMILES | O1c2cccc(c3ccc(c4cccc(OCCCCC1)c4)cc3)c2 |
| Title of publication | A non-cross-coupling approach to arene-bridged macrocycles: synthesis, structure, and direct, regioselective functionalization of a cycloparaphenylene fragment. |
| Authors of publication | Mitra, Nirmal K.; Meudom, Rolande; Gorden, John D.; Merner, Bradley L. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 11 |
| Pages of publication | 2700 - 2703 |
| a | 8.099 ± 0.003 Å |
| b | 13.445 ± 0.004 Å |
| c | 16.407 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1786.6 ± 1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519695.cif |
| 140287 | 2015-07-05 | cif/ Updating files of 1519695 Original log message: Adding full bibliography for 1519695.cif. |
1519695.cif |
| 136853 | 2015-05-18 | cif/ Adding structures of 1519695 via cif-deposit CGI script. |
1519695.cif |
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Users of the data should acknowledge the original authors of the
structural data.