Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240785
Preview
| Coordinates | 2240785.cif |
|---|---|
| Structure factors | 2240785.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-Undec-2-enoic acid |
|---|---|
| Formula | C11 H20 O2 |
| Calculated formula | C11 H20 O2 |
| SMILES | C(=O)(/C=C/CCCCCCCC)O |
| Title of publication | Crystal structure of (<i>E</i>)-undec-2-enoic acid |
| Authors of publication | Sonneck, Marcel; Peppel, Tim; Spannenberg, Anke; Wohlrab, Sebastian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o426 - o427 |
| a | 4.6346 ± 0.0004 Å |
| b | 5.42 ± 0.0005 Å |
| c | 22.7564 ± 0.0019 Å |
| α | 88.386 ± 0.002° |
| β | 88.357 ± 0.002° |
| γ | 78.34 ± 0.002° |
| Cell volume | 559.46 ± 0.08 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240785.cif 2240785.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240785.cif 2240785.hkl |
| 137444 | 2015-05-28 | cif/ hkl/ Adding structures of 2240785 via cif-deposit CGI script. |
2240785.cif 2240785.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.