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Information card for entry 2242240
Preview
| Coordinates | 2242240.cif |
|---|---|
| Structure factors | 2242240.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(4-Chlorophenyl)selanyl]-3,4-dihydro-2<i>H</i>-benzo[<i>h</i>]chromene-5,6-dione |
|---|---|
| Formula | C19 H13 Cl O3 Se |
| Calculated formula | C19 H13 Cl O3 Se |
| SMILES | [Se](C1OC2=C(C(=O)C(=O)c3c2cccc3)CC1)c1ccc(Cl)cc1 |
| Title of publication | 2-[(4-Chlorophenyl)selanyl]-3,4-dihydro-2<i>H</i>-benzo[<i>h</i>]chromene-5,6-dione: crystal structure and Hirshfeld analysis |
| Authors of publication | Zukerman-Schpector, Julio; Prado, Karinne E.; Name, Luccas L.; Cella, Rodrigo; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 918 - 924 |
| a | 7.3757 ± 0.0003 Å |
| b | 13.7306 ± 0.0005 Å |
| c | 16.4473 ± 0.0006 Å |
| α | 90° |
| β | 100.002 ± 0.001° |
| γ | 90° |
| Cell volume | 1640.35 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0303 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242240.cif 2242240.hkl |
| 199201 | 2017-07-25 | cif/ hkl/ Adding structures of 2242240 via cif-deposit CGI script. |
2242240.cif 2242240.hkl |
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Users of the data should acknowledge the original authors of the
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