Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7215880
Preview
| Coordinates | 7215880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | zalcitabine hydrochloride |
|---|---|
| Chemical name | 2',3'-dideoxycytidine hydrochloride |
| Formula | C9 H14 Cl N3 O3 |
| Calculated formula | C9 H14 Cl N3 O3 |
| SMILES | [Cl-].O1[C@@H](N2C=CC(=[NH+]C2=O)N)CC[C@H]1CO |
| Title of publication | Quasi-enantiomeric single-nucleoside and quasi-racemic two-nucleoside hydrochloride salts and ruthenium complexes of cytidine and 2′,3′-dideoxycytidine analogs unveiling the negligible structure-driving role of the 2′,3′-moieties |
| Authors of publication | Martins, Felipe Terra; Corrêa, Rodrigo S.; Batista, Alzir Azevedo; Ellena, Javier |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 30 |
| Pages of publication | 7013 |
| a | 5.5482 ± 0.0002 Å |
| b | 12.026 ± 0.0005 Å |
| c | 8.5725 ± 0.0003 Å |
| α | 90° |
| β | 104.639 ± 0.0024° |
| γ | 90° |
| Cell volume | 553.41 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180489 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/58. |
7215880.cif |
| 121574 | 2014-08-08 | cif/ Updating files of 7215880, 7215881, 7215882, 7215883, 7215884 Original log message: Adding full bibliography for 7215880--7215884.cif. |
7215880.cif |
| 113769 | 2014-05-14 | cif/ Adding structures of 7215880, 7215881, 7215882, 7215883, 7215884 via cif-deposit CGI script. |
7215880.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.