Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030565
Preview
| Coordinates | 4030565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-(1,3-dithiolan-2-yl)-1H-benzo[d]imidazole |
|---|---|
| Formula | C10 H10 N2 S2 |
| Calculated formula | C10 H10 N2 S2 |
| SMILES | S1C(SCC1)n1cnc2c1cccc2 |
| Title of publication | Cross-Dehydrogenative Coupling of Azoles with α-C(sp(3))-H of Ethers and Thioethers under Metal-Free Conditions: Functionalization of H-N Azoles via C-H Activation. |
| Authors of publication | Aruri, Hariprasad; Singh, Umed; Sharma, Sumit; Gudup, Satish; Bhogal, Mukesh; Kumar, Sanjay; Singh, Deepika; Gupta, Vivek K.; Kant, Rajni; Vishwakarma, Ram A.; Singh, Parvinder Pal |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1929 - 1936 |
| a | 9.656 ± 0.0007 Å |
| b | 8.9641 ± 0.0008 Å |
| c | 11.7189 ± 0.0008 Å |
| α | 90° |
| β | 96.272 ± 0.007° |
| γ | 90° |
| Cell volume | 1008.29 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178484 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05. |
4030565.cif |
| 132934 | 2015-03-04 | cif/ Updating files of 4030565 Original log message: Adding full bibliography for 4030565.cif. |
4030565.cif |
| 130725 | 2015-02-04 | cif/ Adding structures of 4030565 via cif-deposit CGI script. |
4030565.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.