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Information card for entry 2022806
Preview
| Coordinates | 2022806.cif |
|---|---|
| Structure factors | 2022806.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-(4-Chlorophenyl)-1-(2,3-dihydrobenzo[<i>b</i>][1,4]dioxin-6-yl)prop-2-en-1-one |
|---|---|
| Formula | C17 H13 Cl O3 |
| Calculated formula | C17 H13 Cl O3 |
| SMILES | Clc1ccc(/C=C/C(=O)c2cc3OCCOc3cc2)cc1 |
| Title of publication | The synthesis, crystal structure and spectroscopic analysis of (E)-3-(4-chlorophenyl)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)prop-2-en-1-one |
| Authors of publication | Vinaya,; Richard, Austin S.; Murthy, Subbiah M.; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 7 |
| Pages of publication | 674 - 677 |
| a | 5.8655 ± 0.0005 Å |
| b | 14.3499 ± 0.0017 Å |
| c | 16.4803 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1387.1 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284742 (current) | 2023-07-01 | cif/ hkl/ Adding structures of 2022806 via cif-deposit CGI script. |
2022806.cif 2022806.hkl |
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Users of the data should acknowledge the original authors of the
structural data.