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Information card for entry 1544821
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| Coordinates | 1544821.cif |
|---|---|
| Structure factors | 1544821.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-3-(4-Methylbenzylidene)-4-oxopentanoic acid |
|---|---|
| Formula | C13 H14 O3 |
| Calculated formula | C13 H14 O3 |
| SMILES | C(=C\c1ccc(cc1)C)(CC(=O)O)/C(=O)C |
| Title of publication | (<i>Z</i>)-3-(4-Methylbenzylidene)-4-oxopentanoic acid |
| Authors of publication | Boukharsa, Youness; Abba Touré, Hamadoun; Taoufik, Jamal; Benzeid, Hanane; Ansar, M'hammed |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x162003 |
| a | 9.2491 ± 0.0005 Å |
| b | 18.1423 ± 0.001 Å |
| c | 14.3719 ± 0.0007 Å |
| α | 90° |
| β | 96.61 ± 0.003° |
| γ | 90° |
| Cell volume | 2395.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.078 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1525 |
| Weighted residual factors for all reflections included in the refinement | 0.1738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189284 (current) | 2016-12-21 | cif/ hkl/ Adding structures of 1544821 via cif-deposit CGI script. |
1544821.cif 1544821.hkl |
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Users of the data should acknowledge the original authors of the
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