Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242746
Preview
| Coordinates | 2242746.cif |
|---|---|
| Structure factors | 2242746.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4-Methoxyphenyl)[2-(methylsulfanyl)thiophen-3-yl]methanone |
|---|---|
| Formula | C13 H12 O2 S2 |
| Calculated formula | C13 H12 O2 S2 |
| SMILES | s1ccc(c1SC)C(=O)c1ccc(OC)cc1 |
| Title of publication | Synthesis, molecular structure and Hirshfeld surface analysis of (4-methoxyphenyl)[2-(methylsulfanyl)thiophen-3-yl]methanone |
| Authors of publication | Nagaraju, S.; Sridhar, M. A.; Pradeepa Kumara, C.S.; Sadashiva, M. P.; Lakshminarayana, B. N.; Lokanath, N. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1800 - 1803 |
| a | 7.806 ± 0.004 Å |
| b | 8.263 ± 0.003 Å |
| c | 10.414 ± 0.006 Å |
| α | 97.26 ± 0.011° |
| β | 109.65 ± 0.02° |
| γ | 93.79 ± 0.02° |
| Cell volume | 623.3 ± 0.5 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 | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212036 (current) | 2018-11-17 | cif/ hkl/ Adding structures of 2242746 via cif-deposit CGI script. |
2242746.cif 2242746.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.