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Information card for entry 7157768
Preview
| Coordinates | 7157768.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 Br Cl N O3 |
|---|---|
| Calculated formula | C22 H19 Br Cl N O3 |
| SMILES | Brc1ccc(cc1)C(=O)/C(=C\c1c(Cl)cccc1)C(C(C)C)(C#N)C(=O)OC |
| Title of publication | DBU-promoted ring-opening reactions of multi-substituted donor–acceptor cyclopropanes: access to functionalized chalcones with a quaternary carbon group |
| Authors of publication | Luo, Naili; Liu, Jiamin; Wang, Shan; Wang, Cunde |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 45 |
| Pages of publication | 9210 - 9215 |
| a | 15.6584 ± 0.0017 Å |
| b | 7.2134 ± 0.0007 Å |
| c | 19.131 ± 0.002 Å |
| α | 90° |
| β | 102.956 ± 0.003° |
| γ | 90° |
| Cell volume | 2105.8 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| 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 | 0.0864 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157768.cif |
| 259451 | 2020-12-02 | cif/ Adding structures of 7157767, 7157768, 7157769, 7157770 via cif-deposit CGI script. |
7157768.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.