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Information card for entry 2244093
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| Coordinates | 2244093.cif |
|---|---|
| Structure factors | 2244093.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-Benzylidene-4-oxopentanoic acid |
|---|---|
| Formula | C12 H12 O3 |
| Calculated formula | C12 H12 O3 |
| SMILES | O=C(O)C/C(=C\c1ccccc1)C(=O)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-benzylidene-4-oxopentanoic acid |
| Authors of publication | Assila, Hamza; Zaoui, Younes; Ameziane El Hassani, Issam; El Ghammarti, Samira; Mague, Joel T.; Taoufik, Jamal; Ramli, Youssef; Ansar, Mhammed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 15.5987 ± 0.0003 Å |
| b | 13.0782 ± 0.0003 Å |
| c | 11.0396 ± 0.0002 Å |
| α | 90° |
| β | 109.063 ± 0.001° |
| γ | 90° |
| Cell volume | 2128.6 ± 0.08 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275430 (current) | 2022-05-14 | cif/ hkl/ Adding structures of 2244093 via cif-deposit CGI script. |
2244093.cif 2244093.hkl |
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Users of the data should acknowledge the original authors of the
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