Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1569374
Preview
| Coordinates | 1569374.cif |
|---|---|
| Structure factors | 1569374.hkl |
| Original paper (by DOI) | HTML |
| Formula | C4 H9 N O3 |
|---|---|
| Calculated formula | C4 H9 N O3 |
| SMILES | O[C@@H]([C@H]([NH3+])C(=O)[O-])C |
| Title of publication | High-pressure single-crystal diffraction at the Australian Synchrotron. |
| Authors of publication | Boer, Stephanie A.; Price, Jason R.; Riboldi-Tunnicliffe, Alan; Williamson, Rachel; Summers, Aston; Turner, Gemma F.; Jones, Isabelle; Bond, Charles; Vrielink, Alice; Marshall, Andrew C.; Hitchings, John; Moggach, Stephen A. |
| Journal of publication | Journal of synchrotron radiation |
| Year of publication | 2023 |
| Journal volume | 30 |
| Journal issue | 4 |
| Pages of publication | 841 - 846 |
| a | 5.1456 ± 0.0002 Å |
| b | 7.7415 ± 0.0004 Å |
| c | 13.6223 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 542.64 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284703 (current) | 2023-06-29 | cif/ hkl/ Adding structures of 1569374, 1569375, 1569376 via cif-deposit CGI script. |
1569374.cif 1569374.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.