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Information card for entry 2242637
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| Coordinates | 2242637.cif |
|---|---|
| Structure factors | 2242637.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(Anthracen-9-yl)-3-(4-iodophenyl)prop-2-en-1-one |
|---|---|
| Formula | C23 H15 I O |
| Calculated formula | C23 H15 I O |
| SMILES | Ic1ccc(/C=C/C(=O)c2c3ccccc3cc3ccccc23)cc1 |
| Title of publication | Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones |
| Authors of publication | Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 10 |
| Pages of publication | 1427 - 1432 |
| a | 14.8004 ± 0.0012 Å |
| b | 11.3095 ± 0.0009 Å |
| c | 11.5139 ± 0.0009 Å |
| α | 90° |
| β | 111.361 ± 0.0013° |
| γ | 90° |
| Cell volume | 1794.9 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210975 (current) | 2018-09-15 | cif/ hkl/ Adding structures of 2242636, 2242637 via cif-deposit CGI script. |
2242637.cif 2242637.hkl |
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