Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241010
Preview
| Coordinates | 2241010.cif |
|---|---|
| Structure factors | 2241010.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Methoxy-2-[(4-methoxyphenyl)sulfanyl]-1-phenylethanone |
|---|---|
| Formula | C16 H16 O3 S |
| Calculated formula | C16 H16 O3 S |
| SMILES | S(C(OC)C(=O)c1ccccc1)c1ccc(OC)cc1 |
| Title of publication | Crystal structure of 2-methoxy-2-[(4-methoxyphenyl)sulfanyl]-1-phenylethanone |
| Authors of publication | Caracelli, Ignez; Olivato, Paulo R.; Traesel, Henrique J.; Valença, Jéssica; Rodrigues, Daniel N. S.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o657 - o658 |
| a | 18.769 ± 0.003 Å |
| b | 7.643 ± 0.001 Å |
| c | 10.0578 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1442.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241010.cif 2241010.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241010.cif 2241010.hkl |
| 153457 | 2015-08-16 | cif/ hkl/ Adding structures of 2241010 via cif-deposit CGI script. |
2241010.cif 2241010.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.