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Information card for entry 2022601
Preview
| Coordinates | 2022601.cif |
|---|---|
| Structure factors | 2022601.hkl |
| Original IUCr paper | HTML |
| Common name | 3-Bromolactic acid |
|---|---|
| Chemical name | 3-Bromo-2-hydroxypropanoic acid |
| Formula | C3 H5 Br O3 |
| Calculated formula | C3 H5 Br O3 |
| SMILES | BrCC(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 | 11.3076 ± 0.0004 Å |
| b | 10.8912 ± 0.0003 Å |
| c | 9.0769 ± 0.0003 Å |
| α | 90° |
| β | 106.673 ± 0.001° |
| γ | 90° |
| Cell volume | 1070.85 ± 0.06 Å3 |
| Cell temperature | 301 K |
| Ambient diffraction temperature | 301 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2022601.cif 2022601.hkl |
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Users of the data should acknowledge the original authors of the
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