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Information card for entry 2242906
Preview
| Coordinates | 2242906.cif |
|---|---|
| Structure factors | 2242906.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-3-([2,2'-bithiophen]-5-yl)prop-2-en-1-one |
|---|---|
| Formula | C18 H12 O3 S2 |
| Calculated formula | C18 H12 O3 S2 |
| SMILES | s1c(/C=C/C(=O)c2cc3OCOc3cc2)ccc1c1sccc1 |
| Title of publication | (<i>E</i>)-1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-3-([2,2'-bithiophen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone |
| Authors of publication | Anizaim, Ainizatul Husna; Zaini, Muhamad Fikri; Laruna, Muhammad Adlan; Razak, Ibrahim Abdul; Arshad, Suhana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 632 - 637 |
| a | 6.03 ± 0.001 Å |
| b | 24.875 ± 0.005 Å |
| c | 11.239 ± 0.002 Å |
| α | 90° |
| β | 114.249 ± 0.002° |
| γ | 90° |
| Cell volume | 1537.1 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0911 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.142 |
| Weighted residual factors for all reflections included in the refinement | 0.1635 |
| 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 | 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. |
2242906.cif 2242906.hkl |
| 214652 | 2019-04-16 | cif/ hkl/ Adding structures of 2242906 via cif-deposit CGI script. |
2242906.cif 2242906.hkl |
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Users of the data should acknowledge the original authors of the
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