Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1561633
Preview
| Coordinates | 1561633.cif |
|---|---|
| Structure factors | 1561633.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-[(1,3-Dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)amino]-2-methylisoindoline-1,3-dione |
|---|---|
| Formula | C14 H12 N4 O3 S |
| Calculated formula | C14 H12 N4 O3 S |
| SMILES | S=C1N(C(=O)C(=N\c2ccc3C(=O)N(C(=O)c3c2)C)/N1C)C |
| Title of publication | 5-[(1,3-Dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)amino]-2-methylisoindoline-1,3-dione |
| Authors of publication | Kotha, Sambasivarao; Gupta, Naveen Kumar; Ansari, Saima |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | x210322 |
| a | 5.4887 ± 0.0009 Å |
| b | 9.247 ± 0.0012 Å |
| c | 27.457 ± 0.002 Å |
| α | 90° |
| β | 94.75 ± 0.01° |
| γ | 90° |
| Cell volume | 1388.8 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| 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 | 0.0968 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1326 |
| Weighted residual factors for all reflections included in the refinement | 0.1534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1561633.cif 1561633.hkl |
| 300370 | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1561633.cif 1561633.hkl |
| 264038 | 2021-04-10 | cif/ hkl/ Adding structures of 1561633 via cif-deposit CGI script. |
1561633.cif 1561633.hkl |
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.