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Information card for entry 2019837
Preview
| Coordinates | 2019837.cif |
|---|---|
| Structure factors | 2019837.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Ethyl 1',1''-dimethyl-2'',3-dioxo-1'',2''-dihydro-3<i>H</i>-dispiro[1-benzothiophene-2,3'-pyrrolidine-2',3''-indole]-4'-carboxylate |
|---|---|
| Chemical name | Ethyl 1',1''-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 | S1[C@]2([C@@]3(c4c(N(C3=O)C)cccc4)N(C[C@H]2C(=O)OCC)C)C(=O)c2c1cccc2.S1[C@@]2([C@]3(c4c(N(C3=O)C)cccc4)N(C[C@@H]2C(=O)OCC)C)C(=O)c2c1cccc2 |
| Title of publication | Crystal structure of ethyl 1′,1′′-dimethyl-2′′,3-dioxo-3H-dispiro[benzo[b]thiophene-2,3′-pyrrolidine-2′,3′′-indoline]-4′-carboxylate |
| Authors of publication | Savithri, M. P.; Suresh, M.; Raghunathan, R.; Raja, 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 | o142 |
| a | 23.7049 ± 0.0011 Å |
| b | 8.2632 ± 0.0003 Å |
| c | 22.1003 ± 0.0008 Å |
| α | 90° |
| β | 102.337 ± 0.002° |
| γ | 90° |
| Cell volume | 4229 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| 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 |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019837.cif 2019837.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019837.cif 2019837.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. |
2019837.cif 2019837.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. |
2019837.cif 2019837.hkl |
| 130890 | 2015-02-04 | cif/ hkl/ Adding structures of 2019837 via cif-deposit CGI script. |
2019837.cif 2019837.hkl |
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Users of the data should acknowledge the original authors of the
structural data.