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Information card for entry 4125646
Preview
| Coordinates | 4125646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H28 Cl2 O4 |
|---|---|
| Calculated formula | C30 H28 Cl2 O4 |
| SMILES | C(#CC1(C=CC(C=C1)(c1ccc(cc1)Cl)OC)OC)C1(C=CC(C=C1)(c1ccc(cc1)Cl)OC)OC |
| Title of publication | An Operationally Simple and Mild Oxidative Homocoupling of Aryl Boronic Esters To Access Conformationally Constrained Macrocycles. |
| Authors of publication | Darzi, Evan R.; White, Brittany M.; Loventhal, Lance K.; Zakharov, Lev N.; Jasti, Ramesh |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 8 |
| Pages of publication | 3106 - 3114 |
| a | 6.7057 ± 0.0007 Å |
| b | 10.4349 ± 0.001 Å |
| c | 10.471 ± 0.0011 Å |
| α | 115.281 ± 0.007° |
| β | 101.865 ± 0.008° |
| γ | 93.508 ± 0.008° |
| Cell volume | 639.11 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4125646.cif |
| 193043 | 2017-03-04 | cif/ Adding structures of 4125646 via cif-deposit CGI script. |
4125646.cif |
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Users of the data should acknowledge the original authors of the
structural data.