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Information card for entry 4132134
Preview
| Coordinates | 4132134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 |
|---|---|
| Calculated formula | C22 H22 |
| SMILES | c1(ccccc1)C1=C([C@@H]2[C@H]1CCCC2)/C=C/c1ccccc1.c1(ccccc1)C1=C([C@H]2[C@@H]1CCCC2)/C=C/c1ccccc1 |
| Title of publication | Au-Catalyzed Intermolecular [2+2] Cycloadditions between Chloroalkynes and Unactivated Alkenes. |
| Authors of publication | Bai, Yu-Bin; Luo, Zaigang; Wang, Yuguang; Gao, Jin-Ming; Zhang, Liming |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 17 |
| Pages of publication | 5860 - 5865 |
| a | 5.1746 ± 0.0008 Å |
| b | 8.6038 ± 0.0012 Å |
| c | 35.456 ± 0.006 Å |
| α | 90° |
| β | 90.339 ± 0.008° |
| γ | 90° |
| Cell volume | 1578.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0797 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132134.cif |
| 242176 | 2019-11-26 | cif/ Adding structures of 4132134 via cif-deposit CGI script. |
4132134.cif |
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Users of the data should acknowledge the original authors of the
structural data.