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Information card for entry 2240611
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| Coordinates | 2240611.cif |
|---|---|
| Structure factors | 2240611.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-Pent-2-enoic acid |
|---|---|
| Formula | C5 H8 O2 |
| Calculated formula | C5 H8 O2 |
| SMILES | C(=O)(/C=C/CC)O |
| Title of publication | Crystal structure of (<i>E</i>)-pent-2-enoic acid |
| Authors of publication | Peppel, Tim; Sonneck, Marcel; Spannenberg, Anke; Wohlrab, Sebastian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o316 |
| a | 6.7336 ± 0.0013 Å |
| b | 6.7821 ± 0.0013 Å |
| c | 7.2349 ± 0.0014 Å |
| α | 67.743 ± 0.002° |
| β | 75.518 ± 0.002° |
| γ | 64.401 ± 0.002° |
| Cell volume | 274.29 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240611.cif 2240611.hkl |
| 136403 | 2015-05-13 | cif/ hkl/ Adding structures of 2240611 via cif-deposit CGI script. |
2240611.cif 2240611.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.