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Information card for entry 2022197
Preview
| Coordinates | 2022197.cif |
|---|---|
| Structure factors | 2022197.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>RS</i>,1'<i>SR</i>,2'<i>SR</i>,7a'<i>SR</i>)-2'-(4-Chlorophenyl)-1-hexyl-2''-sulfanylidene-5',6',7',7a'-tetrahydro-2'<i>H</i>-dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidine]-2,4''-dione |
|---|---|
| Formula | C28 H30 Cl N3 O2 S2 |
| Calculated formula | C28 H30 Cl N3 O2 S2 |
| SMILES | N1(C(=O)[C@]2(c3ccccc13)[C@@H]([C@@]1([C@H]3N2CCC3)SC(=S)NC1=O)c1ccc(Cl)cc1)CCCCCC.N1(C(=O)[C@@]2(c3ccccc13)[C@H]([C@]1([C@@H]3N2CCC3)SC(=S)NC1=O)c1ccc(Cl)cc1)CCCCCC |
| Title of publication | Regio- and stereospecific assembly of dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidines] from simple precursors using a one-pot procedure: synthesis, spectroscopic and structural characterization, and a proposed mechanism of formation |
| Authors of publication | Romo, Pablo; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| a | 14.1669 ± 0.0005 Å |
| b | 10.7145 ± 0.0003 Å |
| c | 17.135 ± 0.0005 Å |
| α | 90° |
| β | 98.654 ± 0.001° |
| γ | 90° |
| Cell volume | 2571.33 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254507 (current) | 2020-07-23 | cif/ hkl/ Adding structures of 2022197, 2022198 via cif-deposit CGI script. |
2022197.cif 2022197.hkl |
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Users of the data should acknowledge the original authors of the
structural data.