Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543481
Preview
| Coordinates | 1543481.cif |
|---|---|
| Structure factors | 1543481.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(<i>E</i>)-4-Hydroxybut-2-en-1-yl]-2-methoxyphenol |
|---|---|
| Formula | C11 H14 O3 |
| Calculated formula | C11 H14 O3 |
| SMILES | Oc1ccc(C/C=C/CO)cc1OC |
| Title of publication | 4-[(<i>E</i>)-4-Hydroxybut-2-en-1-yl]-2-methoxyphenol |
| Authors of publication | Knight, Kyle S.; Orick, Michael C. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160936 |
| a | 5.7659 ± 0.0011 Å |
| b | 8.5396 ± 0.0017 Å |
| c | 10.804 ± 0.002 Å |
| α | 81.579 ± 0.006° |
| β | 88.02 ± 0.006° |
| γ | 71.167 ± 0.006° |
| Cell volume | 498.02 ± 0.17 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200.15 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183693 (current) | 2016-06-18 | cif/ hkl/ Adding structures of 1543481 via cif-deposit CGI script. |
1543481.cif 1543481.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.