Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7151576
Preview
| Coordinates | 7151576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H9 F O4 |
|---|---|
| Calculated formula | C7 H9 F O4 |
| SMILES | C(=O)([C@]1(C[C@H]1COC(=O)C)F)O.C(=O)([C@@]1(C[C@@H]1COC(=O)C)F)O |
| Title of publication | Synthesis and antiviral activity of monofluorinated cyclopropanoid nucleosides. |
| Authors of publication | Rosen, Thomas C.; De Clercq, Erik; Balzarini, Jan; Haufe, Günter |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2004 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | 229 - 237 |
| a | 10.12 ± 0.001 Å |
| b | 7.299 ± 0.001 Å |
| c | 10.965 ± 0.001 Å |
| α | 90° |
| β | 98.76 ± 0.01° |
| γ | 90° |
| Cell volume | 800.49 ± 0.16 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1559 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151576.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7151576.cif |
| 180301 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/15. |
7151576.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151576.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151576.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151576.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.