Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553205
Preview
| Coordinates | 1553205.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H20 Cl N O2 S |
|---|---|
| Calculated formula | C22 H20 Cl N O2 S |
| SMILES | S(=O)(=O)(N(Cc1ccccc1)C(=C\c1ccccc1)/Cl)c1ccc(cc1)C |
| Title of publication | Triphenylphosphine promoted regio and stereoselective α-halogenation of ynamides |
| Authors of publication | Prabagar, B.; Nayak, Sanatan; Mallick, Rajendra K.; Prasad, Rangu; Sahoo, Akhila K. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 110 |
| a | 11.4861 ± 0.0004 Å |
| b | 14.0594 ± 0.0004 Å |
| c | 13.486 ± 0.0004 Å |
| α | 90° |
| β | 111.393 ± 0.004° |
| γ | 90° |
| Cell volume | 2027.77 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0533 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1449 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276349 (current) | 2022-06-28 | cif/1/55/32/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entry 1553205. |
1553205.cif |
| 233695 | 2019-11-23 | cif/ Adding structures of 1553205 via cif-deposit CGI script. |
1553205.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.