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Information card for entry 1543171
Preview
| Coordinates | 1543171.cif |
|---|---|
| Structure factors | 1543171.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-4-(4-Ethoxyphenyl)but-3-en-2-one |
|---|---|
| Formula | C12 H14 O2 |
| Calculated formula | C12 H14 O2 |
| SMILES | CCOc1ccc(cc1)/C=C/C(=O)C |
| Title of publication | (<i>E</i>)-4-(4-Ethoxyphenyl)but-3-en-2-one |
| Authors of publication | Kamalini, G. Joseline Sheeba; Sugaraj, Samuel R.; Reuben Jonathan, D.; Revathi, B. K.; Usha, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160610 |
| a | 5.7634 ± 0.0002 Å |
| b | 8.2218 ± 0.0002 Å |
| c | 12.0915 ± 0.0003 Å |
| α | 105.541 ± 0.0014° |
| β | 102.539 ± 0.0016° |
| γ | 97.4291 ± 0.0014° |
| Cell volume | 528.03 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| 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 |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543171.cif 1543171.hkl |
| 182311 | 2016-04-28 | cif/ hkl/ Adding structures of 1543171 via cif-deposit CGI script. |
1543171.cif 1543171.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.