Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511827
Preview
| Coordinates | 4511827.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H10 F N3 O6 |
|---|---|
| Calculated formula | C8 H10 F N3 O6 |
| SMILES | c1(=O)[nH]cc(c(n1)N)F.C(=O)(C(CC(=O)O)O)O |
| Title of publication | Controlled Synthesis of New 5-Fluorocytosine Cocrystals Based on the pKaRule |
| Authors of publication | da Silva, Cecília C. P.; Pepino, Rebeka de O.; de Melo, Cristiane C.; Tenorio, Juan C.; Ellena, Javier |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4383 |
| a | 20.898 ± 0.0004 Å |
| b | 14.859 ± 0.0009 Å |
| c | 7.244 ± 0.0011 Å |
| α | 90° |
| β | 107.178 ± 0.003° |
| γ | 90° |
| Cell volume | 2149.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.162 |
| Residual factor for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.2266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511827.cif |
| 179665 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18. |
4511827.cif |
| 122856 | 2014-09-06 | cif/ Updating files of 4511824, 4511825, 4511826, 4511827, 4511828, 4511829 Original log message: Adding full bibliography for 4511824--4511829.cif. |
4511827.cif |
| 122368 | 2014-08-22 | cif/ Adding structures of 4511824, 4511825, 4511826, 4511827, 4511828, 4511829 via cif-deposit CGI script. |
4511827.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.