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Information card for entry 2242593
Preview
| Coordinates | 2242593.cif |
|---|---|
| Structure factors | 2242593.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diethyl 1-(4-chlorobenzyl)-4-(4-chlorophenyl)-2,2-dioxo-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate |
|---|---|
| Formula | C26 H29 Cl2 N O6 S |
| Calculated formula | C26 H29 Cl2 N O6 S |
| SMILES | S1(=O)(=O)[C@]([C@@H]2N(CCC2)[C@H]([C@@H]1C(=O)OCC)c1ccc(Cl)cc1)(C(=O)OCC)Cc1ccc(Cl)cc1.S1(=O)(=O)[C@@]([C@H]2N(CCC2)[C@@H]([C@H]1C(=O)OCC)c1ccc(Cl)cc1)(C(=O)OCC)Cc1ccc(Cl)cc1 |
| Title of publication | Isomorphous diethyl 1-(4-chlorobenzyl)-4-(4-chlorophenyl)-2,2-dioxo-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate and its 1-(4-methylbenzyl)-4-(4-methylphenyl)-substituted analogue obeying the chloro–methyl exchange rule |
| Authors of publication | Sribala, R.; Srinivasan, N.; Indumathi, S.; Krishnakumar, R. V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1267 - 1271 |
| a | 11.6596 ± 0.0004 Å |
| b | 14.5734 ± 0.0004 Å |
| c | 15.7 ± 0.0005 Å |
| α | 90° |
| β | 104.635 ± 0.002° |
| γ | 90° |
| Cell volume | 2581.19 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0771 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242593.cif 2242593.hkl |
| 209860 | 2018-08-17 | cif/ hkl/ Adding structures of 2242593, 2242594 via cif-deposit CGI script. |
2242593.cif 2242593.hkl |
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Users of the data should acknowledge the original authors of the
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