Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7214735
Preview
| Coordinates | 7214735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,1-Dioxo-tetrahydro-1?6-thiopyran-3-one |
|---|---|
| Formula | C5 H8 O3 S |
| Calculated formula | C5 H8 O3 S |
| SMILES | S1(=O)(=O)CC(=O)CCC1 |
| Title of publication | Role of different molecular fragments in formation of the supramolecular architecture of the crystal of 1,1-dioxo-tetrahydro-1λ6-thiopyran-3-one |
| Authors of publication | Shishkin, Oleg V.; Medvediev, Volodymyr V.; Zubatyuk, Roman I.; Shyshkina, Olena O.; Kovalenko, Nataliya V.; Volovenko, Julian M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 24 |
| Pages of publication | 8698 |
| a | 5.679 ± 0.0008 Å |
| b | 5.8215 ± 0.0008 Å |
| c | 10.7072 ± 0.0014 Å |
| α | 103.502 ± 0.012° |
| β | 93.207 ± 0.011° |
| γ | 107.717 ± 0.012° |
| Cell volume | 324.78 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214735.cif |
| 180478 | 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 7/21/47. |
7214735.cif |
| 110957 | 2014-04-20 | cif/ Adding structures of 7214735 via cif-deposit CGI script. |
7214735.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.