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Information card for entry 2243862
Preview
| Coordinates | 2243862.cif |
|---|---|
| Structure factors | 2243862.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 2,2-dioxo-4-(thiophen-2-yl)-1-[(thiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate |
|---|---|
| Formula | C22 H28 N O6 S3 |
| Calculated formula | C22 H28 N O6 S3 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of a pyrrolo-thiazine complex |
| Authors of publication | Sribala, R.; Srinivasan, N.; Rajalaksmi, P.; Indumathi, S.; Krishnakumar, R.V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 8 |
| Pages of publication | 770 - 774 |
| a | 10.6886 ± 0.0005 Å |
| b | 11.4878 ± 0.0005 Å |
| c | 11.8389 ± 0.0006 Å |
| α | 76.007 ± 0.001° |
| β | 65.584 ± 0.001° |
| γ | 63.213 ± 0.001° |
| Cell volume | 1178.87 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266935 (current) | 2021-07-03 | cif/ hkl/ Adding structures of 2243862 via cif-deposit CGI script. |
2243862.cif 2243862.hkl |
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Users of the data should acknowledge the original authors of the
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