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Information card for entry 2242830
Preview
| Coordinates | 2242830.cif |
|---|---|
| Structure factors | 2242830.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5'-Methyl-6a,6b,7,11a-tetrahydro-6<i>H</i>,9<i>H</i>-spiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,3'-indoline]-2',6-dione |
|---|---|
| Formula | C21 H18 N2 O3 S |
| Calculated formula | C21 H18 N2 O3 S |
| SMILES | S1C[C@@H]2N(C1)[C@]1([C@H]3c4c(OC(=O)[C@@H]23)cccc4)C(=O)Nc2ccc(cc12)C.S1C[C@H]2N(C1)[C@@]1([C@@H]3c4c(OC(=O)[C@H]23)cccc4)C(=O)Nc2ccc(cc12)C |
| Title of publication | Crystal structures of 6a,6b,7,11a-tetrahydro-6<i>H</i>,9<i>H</i>-spiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,3'-indoline]-2',6-dione and 5'-methyl-6a,6b,7,11a-tetrahydro-6<i>H</i>,9<i>H</i>-spiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,3'-indoline]-2',6-dione |
| Authors of publication | Pangajavalli, S.; Ranjithkumar, R.; Srinivasan, N.; Ramaswamy, S.; Selvanayagam, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 246 - 250 |
| a | 8.3648 ± 0.0005 Å |
| b | 9.7648 ± 0.0006 Å |
| c | 11.9677 ± 0.0007 Å |
| α | 112.622 ± 0.001° |
| β | 99.388 ± 0.001° |
| γ | 91.885 ± 0.001° |
| Cell volume | 885.31 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1364 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213287 (current) | 2019-01-24 | cif/ hkl/ Adding structures of 2242829, 2242830 via cif-deposit CGI script. |
2242830.cif 2242830.hkl |
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