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Information card for entry 4111933
Preview
| Coordinates | 4111933.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cyclic diaminosulfide |
|---|---|
| Chemical name | N1-((4R,5R)-5-[(4-methylphenyl)sulfonyl]amino-1,2-dithian-4-yl)- 4-methyl-1-benzenesulfonamide |
| Formula | C18 H22 N2 O4 S4 |
| Calculated formula | C18 H22 N2 O4 S4 |
| SMILES | S(=O)(=O)(N[C@H]1CSSC[C@@H]1NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Chemistry of Tetrathiomolybdate: Aziridine Ring Opening Reactions and Facile Synthesis of Interesting Sulfur Heterocycles |
| Authors of publication | Devarajulu Sureshkumar; Srinivasa Murthy Koutha; Srinivasan Chandrasekaran |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 12760 - 12761 |
| a | 6.448 ± 0.0008 Å |
| b | 14.3862 ± 0.0018 Å |
| c | 22.735 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2108.9 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.254 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111933.cif |
| 178890 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/19. |
4111933.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111933.cif |
| 63547 | 2012-08-03 | cif/ Adding structures of 4111933 via cif-deposit CGI script. |
4111933.cif |
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Users of the data should acknowledge the original authors of the
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