Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030334
Preview
| Coordinates | 4030334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 N O3 S |
|---|---|
| Calculated formula | C22 H19 N O3 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)C1(C(=O)Nc2c1cccc2)Cc1ccccc1 |
| Title of publication | Preparation of 3-Sulfonylated 3,3-Disubstituted Oxindoles by the Addition of Sulfinate Salts to 3-Halooxindoles. |
| Authors of publication | Zuo, Jian; Wu, Zhi-Jun; Zhao, Jian-Qiang; Zhou, Ming-Qiang; Xu, Xiao-Ying; Zhang, Xiao-Mei; Yuan, Wei-Cheng |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 634 |
| a | 8.5949 ± 0.0004 Å |
| b | 12.6279 ± 0.0006 Å |
| c | 17.9523 ± 0.001 Å |
| α | 90° |
| β | 95.417 ± 0.005° |
| γ | 90° |
| Cell volume | 1939.76 ± 0.17 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0742 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1683 |
| Weighted residual factors for all reflections included in the refinement | 0.181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030334.cif |
| 178482 | 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 4/03/03. |
4030334.cif |
| 130709 | 2015-02-04 | cif/ Updating files of 4030334 Original log message: Adding full bibliography for 4030334.cif. |
4030334.cif |
| 128672 | 2014-12-13 | cif/ Adding structures of 4030334 via cif-deposit CGI script. |
4030334.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.