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Information card for entry 4036567
Preview
| Coordinates | 4036567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 Cl O2 |
|---|---|
| Calculated formula | C17 H13 Cl O2 |
| SMILES | Clc1ccc(C(=O)CC2c3c(cccc3)C(=O)C2)cc1 |
| Title of publication | Transformations of Conjugated Enynones in the Superacid CF3SO3H. Synthesis of Butadienyl Triflates, Indanones, and Indenes. |
| Authors of publication | Saulnier, Steve; Golovanov, Alexander A.; Ivanov, Alexandr Yu; Boyarskaya, Irina A.; Vasilyev, Aleksander V. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 5 |
| Pages of publication | 1967 - 1980 |
| a | 14.3087 ± 0.001 Å |
| b | 7.3431 ± 0.0004 Å |
| c | 14.219 ± 0.0009 Å |
| α | 90° |
| β | 116.132 ± 0.008° |
| γ | 90° |
| Cell volume | 1341.28 ± 0.17 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036567.cif |
| 234882 | 2019-11-23 | cif/ Adding structures of 4036567 via cif-deposit CGI script. |
4036567.cif |
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Users of the data should acknowledge the original authors of the
structural data.