Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8101906
Preview
| Coordinates | 8101906.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Common name | 2(R)-(5-fluorouracil-1-yl)acetylglycin |
|---|---|
| Chemical name | 2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine)glycin |
| Formula | C8 H8 F N3 O5 |
| Calculated formula | C8 H8 F N3 O5 |
| SMILES | FC1C(=O)NC(=O)N(CC(=O)NCC(=O)O)C=1 |
| Title of publication | Crystal structure of 2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine) glycin, C~8~H~8~FN~3~O~5~ |
| Authors of publication | Xiong, J.; Lei, X.-X.; Hu, M.-L.; Yuan, J.-X.; Cai, X.-Q. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 1 |
| Pages of publication | 37 - 38 |
| a | 10.2065 ± 0.0013 Å |
| b | 4.5723 ± 0.0006 Å |
| c | 22.76 ± 0.003 Å |
| α | 90° |
| β | 112.007 ± 0.005° |
| γ | 90° |
| Cell volume | 984.8 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0825 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1334 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.242 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101906.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101906.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101906.cif |
| 107946 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101906.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101906.cif |
| 12645 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101906 via cif-deposit CGI script. |
8101906.cif |
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.