Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020858
Preview
| Coordinates | 2020858.cif |
|---|---|
| Structure factors | 2020858.hkl |
| Original paper (by DOI) | HTML |
| Common name | Thymine‒catechol (1/1) |
|---|---|
| Chemical name | 5-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione‒benzene-1,2-diol (1/1) |
| Formula | C11 H12 N2 O4 |
| Calculated formula | C11 H12 N2 O4 |
| SMILES | C1(=O)NC=C(C(=O)N1)C.c1(c(cccc1)O)O |
| Title of publication | Four cocrystals of thymine with phenolic coformers: influence of the coformer on hydrogen bonding |
| Authors of publication | Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 602 |
| a | 6.9132 ± 0.0008 Å |
| b | 8.9917 ± 0.001 Å |
| c | 36.898 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2293.6 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199944 (current) | 2017-08-25 | cif/ hkl/ Adding structures of 2020858 via cif-deposit CGI script. |
2020858.cif 2020858.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.