Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238881
Preview
| Coordinates | 2238881.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-3-(1-chloroprop-1-enyl)-2-methyl-1-phenylsulfonyl-1<i>H</i>-indole |
|---|---|
| Formula | C18 H16 Cl N O2 S |
| Calculated formula | C18 H16 Cl N O2 S |
| SMILES | C/C=C(/c1c2ccccc2n(c1C)S(=O)(=O)c1ccccc1)Cl |
| Title of publication | (<i>Z</i>)-3-(1-Chloroprop-1-enyl)-2-methyl-1-phenylsulfonyl-1<i>H</i>-indole |
| Authors of publication | Umadevi, M.; Saravanan, V.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1781 |
| a | 12.5204 ± 0.001 Å |
| b | 10.4962 ± 0.0007 Å |
| c | 12.983 ± 0.001 Å |
| α | 90° |
| β | 98.892 ± 0.002° |
| γ | 90° |
| Cell volume | 1685.7 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0646 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238881.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238881.cif |
| 92219 | 2014-01-12 | cif/ Adding structures of 2238881 via cif-deposit CGI script. |
2238881.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.