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Information card for entry 1520664
Preview
| Coordinates | 1520664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H16 Br2 O |
|---|---|
| Calculated formula | C20 H16 Br2 O |
| SMILES | Brc1ccc2OC[C@@H]3[C@]4(C(=C(c2c1)c1ccc(Br)cc1)CC4)C3.Brc1ccc2OC[C@H]3[C@@]4(C(=C(c2c1)c1ccc(Br)cc1)CC4)C3 |
| Title of publication | Gold(i)-catalyzed cycloisomerization of vinylidenecyclopropane-enes via carbene or non-carbene processes |
| Authors of publication | Li, De-Yao; Wei, Yin; Marek, Ilan; Tang, Xiang-Ying; Shi, Min |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5519 |
| a | 6.0698 ± 0.0001 Å |
| b | 11.4589 ± 0.0001 Å |
| c | 13.8421 ± 0.0003 Å |
| α | 67.027 ± 0.001° |
| β | 85.348 ± 0.001° |
| γ | 76.337 ± 0.001° |
| Cell volume | 861.26 ± 0.03 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520664.cif |
| 170925 | 2015-12-09 | cif/ Updating files of 1520661, 1520662, 1520663, 1520664 Original log message: Adding full bibliography for 1520661--1520664.cif. |
1520664.cif |
| 139614 | 2015-06-25 | cif/ Adding structures of 1520661, 1520662, 1520663, 1520664 via cif-deposit CGI script. |
1520664.cif |
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Users of the data should acknowledge the original authors of the
structural data.