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Information card for entry 4111934
Preview
| Coordinates | 4111934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Diamino thiepane |
|---|---|
| Chemical name | N1-((3aR,4R,8R,8aR)-2,2-dimethyl-8-[(4-methylphenyl)sulfonyl] aminoperhydrothiepino[4,5-d][1,3]dioxol-4-yl)-4-methyl-1-benzenesulfonamide |
| Formula | C23 H30 N2 O6 S3 |
| Calculated formula | C23 H30 N2 O6 S3 |
| SMILES | CC1(O[C@H]2[C@@H]([C@@H](NS(=O)(=O)c3ccc(cc3)C)CSC[C@@H]2NS(=O)(=O)c2ccc(cc2)C)O1)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 | 9.941 ± 0.006 Å |
| b | 9.161 ± 0.005 Å |
| c | 15.046 ± 0.009 Å |
| α | 90° |
| β | 109.232 ± 0.009° |
| γ | 90° |
| Cell volume | 1293.8 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
4111934.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. |
4111934.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111934.cif |
| 63548 | 2012-08-03 | cif/ Adding structures of 4111934 via cif-deposit CGI script. |
4111934.cif |
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