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Information card for entry 2242705
Preview
| Coordinates | 2242705.cif |
|---|---|
| Structure factors | 2242705.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Cyclohexyl-2-(2-nitrophenyl)-1,3-thiazolidin-4-one |
|---|---|
| Formula | C15 H18 N2 O3 S |
| Calculated formula | C15 H18 N2 O3 S |
| SMILES | S1C(N(C(=O)C1)C1CCCCC1)c1c(N(=O)=O)cccc1 |
| Title of publication | Crystal structures of two 1,3-thiazolidin-4-one derivatives featuring sulfide and sulfone functional groups |
| Authors of publication | Yennawar, Hemant P.; Silverberg, Lee J.; Cannon, Kevin; Gandla, Deepa; Kondaveeti, Sandeep K.; Zdilla, Michael J.; Nuriye, Ahmed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1695 - 1699 |
| a | 9.582 ± 0.013 Å |
| b | 11.444 ± 0.015 Å |
| c | 26.69 ± 0.04 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2927 ± 7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
2242705.cif 2242705.hkl |
| 211853 | 2018-11-08 | cif/ hkl/ Adding structures of 2242705, 2242706 via cif-deposit CGI script. |
2242705.cif 2242705.hkl |
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Users of the data should acknowledge the original authors of the
structural data.