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Information card for entry 2233456
Preview
| Coordinates | 2233456.cif |
|---|---|
| Structure factors | 2233456.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1'-Methyl-4'-phenyl-2''-sulfanylidenedispiro[indoline-3,2'- pyrrolidine-3',5''-1,3-thiazolidine]-2,4''-dione |
|---|---|
| Formula | C20 H17 N3 O2 S2 |
| Calculated formula | C20 H17 N3 O2 S2 |
| SMILES | S1[C@@]2([C@@]3(N(C[C@@H]2c2ccccc2)C)C(=O)Nc2ccccc32)C(=O)NC1=S.S1[C@]2([C@]3(N(C[C@H]2c2ccccc2)C)C(=O)Nc2ccccc32)C(=O)NC1=S |
| Title of publication | 1'-Methyl-4'-phenyl-2''-sulfanylidenedispiro[indoline-3,2'-pyrrolidine-3',5''-1,3-thiazolidine]-2,4''-dione |
| Authors of publication | Natarajan, Sampath; Mathews, Rita |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o343 |
| a | 24.259 ± 0.006 Å |
| b | 13.359 ± 0.003 Å |
| c | 23.628 ± 0.005 Å |
| α | 90° |
| β | 90.418 ± 0.007° |
| γ | 90° |
| Cell volume | 7657 ± 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 | 0.1119 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
2233456.cif 2233456.hkl |
| 181256 | 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 2/23/34. |
2233456.cif 2233456.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. |
2233456.cif 2233456.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233456.cif 2233456.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233456.cif 2233456.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233456.cif 2233456.hkl |
| 38250 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233456 via cif-deposit CGI script. |
2233456.cif |
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Users of the data should acknowledge the original authors of the
structural data.