Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232872
Preview
| Coordinates | 2232872.cif |
|---|---|
| Structure factors | 2232872.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Isatin-3-tosylhydrazone |
|---|---|
| Chemical name | 4-Methyl-<i>N</i>'-(2-oxoindolin-3-ylidene)benzene-1-sulfonohydrazide |
| Formula | C15 H13 N3 O3 S |
| Calculated formula | C15 H13 N3 O3 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N/N=C1\C(=O)Nc2c1cccc2 |
| Title of publication | 4-Methyl-<i>N</i>'-(2-oxoindolin-3-ylidene)benzene-1-sulfonohydrazide |
| Authors of publication | de Fonseca, Alexandra; Storino, Tomás Garcia; Carratu, Vanessa Santana; Locatelli, Aline; de Oliveira, Adriano Bof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3256 |
| a | 14.905 ± 0.0003 Å |
| b | 5.7849 ± 0.0001 Å |
| c | 17.8112 ± 0.0003 Å |
| α | 90° |
| β | 110.427 ± 0.001° |
| γ | 90° |
| Cell volume | 1439.18 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0594 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2232872.cif 2232872.hkl |
| 181250 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/28. |
2232872.cif 2232872.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232872.cif 2232872.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232872.cif 2232872.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232872.cif 2232872.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232872.cif 2232872.hkl |
| 31754 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232872 via cif-deposit CGI script. |
2232872.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.