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Information card for entry 2239779
Preview
| Coordinates | 2239779.cif |
|---|---|
| Structure factors | 2239779.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl (2<i>S</i>*,2'<i>R</i>*)-5''-chloro-1'-methyl-2'',3-dioxo-2,3-dihydrodispiro[1-benzothiophene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate |
|---|---|
| Formula | C22 H19 Cl N2 O4 S |
| Calculated formula | C22 H19 Cl N2 O4 S |
| SMILES | Clc1cc2[C@]3(N(C[C@H]([C@]43Sc3ccccc3C4=O)C(=O)OCC)C)C(=O)Nc2cc1.Clc1cc2[C@@]3(N(C[C@@H]([C@@]43Sc3ccccc3C4=O)C(=O)OCC)C)C(=O)Nc2cc1 |
| Title of publication | Crystal structures of ethyl (2<i>S</i>*,2'<i>R</i>*)-1'-methyl-2'',3-dioxo-2,3-dihydrodispiro[1-benzothiophene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate and ethyl (2<i>S</i>*,2'<i>R</i>*)-5''-chloro-1'-methyl-2'',3-dioxo-2,3-dihydrodispiro[1-benzothiophene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate |
| Authors of publication | Savithri, M. P.; Suresh, M.; Raghunathan, R.; Vimala, G.; Raja, R.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | 94 - 97 |
| a | 10.4678 ± 0.0005 Å |
| b | 10.9074 ± 0.0005 Å |
| c | 11.5652 ± 0.0005 Å |
| α | 85.973 ± 0.002° |
| β | 65.612 ± 0.002° |
| γ | 62.089 ± 0.002° |
| Cell volume | 1050.25 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239779.cif 2239779.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239779.cif 2239779.hkl |
| 181316 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97. |
2239779.cif 2239779.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239779.cif 2239779.hkl |
| 120568 | 2014-07-19 | cif/ hkl/ Adding structures of 2239778, 2239779 via cif-deposit CGI script. |
2239779.cif 2239779.hkl |
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Users of the data should acknowledge the original authors of the
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