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Information card for entry 2204988
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| Coordinates | 2204988.cif |
|---|---|
| Structure factors | 2204988.hkl |
| Original IUCr paper | HTML |
| Common name | α-Cyano-4-hydroxy-cinnamic acid |
|---|---|
| Chemical name | 2-Cyano-3-(4-hydroxyphenyl)propenoic acid |
| Formula | C10 H7 N O3 |
| Calculated formula | C10 H7 N O3 |
| SMILES | C(=O)(C(=C/c1ccc(cc1)O)/C#N)O |
| Title of publication | 2-Cyano-3-(4-hydroxyphenyl)propenoic acid |
| Authors of publication | Qian, Hui-Fen; Huang, Wei; Yao, Cheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 2 |
| Pages of publication | o370 - o372 |
| a | 5.839 ± 0.002 Å |
| b | 9.498 ± 0.003 Å |
| c | 15.663 ± 0.005 Å |
| α | 90° |
| β | 92.76 ± 0.02° |
| γ | 90° |
| Cell volume | 867.6 ± 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 | 0.0646 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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