Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515315
Preview
| Coordinates | 1515315.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Thymine PropOic |
|---|---|
| Chemical name | Thymine propanoic acid |
| Formula | C8 H10 N2 O4 |
| Calculated formula | C8 H10 N2 O4 |
| SMILES | OC(=O)CCN1C(=O)NC(=O)C(C)=C1 |
| Title of publication | The interplay between hydrogen bonding and π-π stacking interactions in the crystal packing of N1-thyminyl derivatives, and implications for the photo-chemical [2π + 2π]-cycloaddition of thyminyl compounds. |
| Authors of publication | Johnston, Priscilla; Izgorodina, Ekaterina I.; Saito, Kei |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2012 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 1938 - 1951 |
| a | 4.913 ± 0.001 Å |
| b | 20.405 ± 0.004 Å |
| c | 8.592 ± 0.0017 Å |
| α | 90° |
| β | 101.9 ± 0.03° |
| γ | 90° |
| Cell volume | 842.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0601 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1552 |
| Weighted residual factors for all reflections included in the refinement | 0.1568 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71072 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515315.cif |
| 111123 | 2014-04-20 | cif/ Adding structures of 1515313, 1515314, 1515315, 1515316, 1515317 via cif-deposit CGI script. |
1515315.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.