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Information card for entry 2019846
Preview
| Coordinates | 2019846.cif |
|---|---|
| Structure factors | 2019846.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 1',5-dimethyl-2'',3-dioxo-3<i>H</i>-dispiro[benzo[<i>b</i>]thiophene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate |
|---|---|
| Formula | C23 H22 N2 O4 S |
| Calculated formula | C23 H22 N2 O4 S |
| SMILES | CN1C[C@H](C(=O)OCC)[C@@]2(C(=O)c3cc(C)ccc3S2)[C@]21C(=O)Nc1ccccc21.CN1C[C@@H](C(=O)OCC)[C@]2(C(=O)c3cc(C)ccc3S2)[C@@]21C(=O)Nc1ccccc21 |
| Title of publication | Crystal structure of ethyl 1′,5-dimethyl-2′′,3-dioxo-3H-dispiro[benzo[b]thiophene-2,3′-pyrrolidine-2′,3′′-indoline]-4′-carboxylate |
| Authors of publication | Raja, R.; Govindaraj, J.; Suresh, M.; Raghunathan, R.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o152 |
| a | 16.311 ± 0.005 Å |
| b | 11.103 ± 0.005 Å |
| c | 23.585 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 98.354 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 4226 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.1083 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1523 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019846.cif 2019846.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019846.cif 2019846.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019846.cif 2019846.hkl |
| 131554 | 2015-02-08 | cif/ hkl/ Adding structures of 2019846 via cif-deposit CGI script. |
2019846.cif 2019846.hkl |
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Users of the data should acknowledge the original authors of the
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