Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022602
Preview
| Coordinates | 2022602.cif |
|---|---|
| Structure factors | 2022602.hkl |
| Original IUCr paper | HTML |
| Common name | 3-Iodolactic acid |
|---|---|
| Chemical name | 2-Hydroxy-3-iodopropanoic acid |
| Formula | C3 H5 I O3 |
| Calculated formula | C3 H5 I O3 |
| SMILES | ICC(O)C(=O)O |
| Title of publication | Crystal structures of three β-halolactic acids: hydrogen bonding resulting in differing <i>Z</i>' |
| Authors of publication | Gordon, Matthew N.; Liu, Yanyao; Shafei, Ibrahim H.; Brown, M. Kevin; Skrabalak, Sara E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| Pages of publication | 257 - 264 |
| a | 11.4762 ± 0.0008 Å |
| b | 5.437 ± 0.0004 Å |
| c | 9.1941 ± 0.0007 Å |
| α | 90° |
| β | 92.848 ± 0.003° |
| γ | 90° |
| Cell volume | 572.97 ± 0.07 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.0573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275196 (current) | 2022-05-07 | cif/ hkl/ Adding structures of 2022600, 2022601, 2022602 via cif-deposit CGI script. |
2022602.cif 2022602.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.