Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022349
Preview
| Coordinates | 2022349.cif |
|---|---|
| Structure factors | 2022349.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2'-Deoxycytidine |
|---|---|
| Formula | C9 H13 N3 O4 |
| Calculated formula | C9 H13 N3 O4 |
| SMILES | n1(c(=O)nc(N)cc1)[C@@H]1C[C@@H]([C@@H](CO)O1)O |
| Title of publication | The α-<small>D</small>-anomer of 2'-deoxycytidine: crystal structure, nucleoside conformation and Hirshfeld surface analysis |
| Authors of publication | Budow-Busse, Simone; Chai, Yingying; Müller, Sebastian Lars; Daniliuc, Constantin; Seela, Frank |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 5 |
| Pages of publication | 202 - 208 |
| a | 6.8378 ± 0.0004 Å |
| b | 11.4334 ± 0.0007 Å |
| c | 12.7595 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 997.53 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0257 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.0601 |
| Weighted residual factors for all reflections included in the refinement | 0.0609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266207 (current) | 2021-06-06 | cif/ Updating files of 2022349 Original log message: Adding full bibliography for 2022349.cif. |
2022349.cif 2022349.hkl |
| 264001 | 2021-04-09 | cif/ hkl/ Adding structures of 2022349 via cif-deposit CGI script. |
2022349.cif 2022349.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.