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Information card for entry 2243192
Preview
| Coordinates | 2243192.cif |
|---|---|
| Structure factors | 2243192.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-(Anthracen-9-yl)-3-(9-ethyl-9<i>H</i>-carbazol-3-yl)prop-2-en-1-one |
|---|---|
| Formula | C31 H23 N O |
| Calculated formula | C31 H23 N O |
| SMILES | n1(c2c(c3cc(/C=C/C(=O)c4c5ccccc5cc5ccccc45)ccc13)cccc2)CC |
| Title of publication | Crystal structure and theoretical studies of two π-conjugated fused-ring chalcones: (<i>E</i>)-1-(anthracen-9-yl)-3-(9-ethyl-9<i>H</i>-carbazol-3-yl)prop-2-en-1-one and (<i>E</i>)-1-(anthracen-9-yl)-3-[4-(9<i>H</i>-carbazol-9-yl)phenyl]prop-2-en-1-one |
| 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 | 9 |
| Pages of publication | 1302 - 1308 |
| a | 9.3038 ± 0.0011 Å |
| b | 15.0166 ± 0.0018 Å |
| c | 16.117 ± 0.0019 Å |
| α | 90° |
| β | 99.286 ± 0.002° |
| γ | 90° |
| Cell volume | 2222.2 ± 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 | 0.0994 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
2243192.cif 2243192.hkl |
| 227660 | 2019-11-12 | cif/ hkl/ Adding structures of 2243192, 2243193 via cif-deposit CGI script. |
2243192.cif 2243192.hkl |
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Users of the data should acknowledge the original authors of the
structural data.