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Information card for entry 2228981
Preview
| Coordinates | 2228981.cif |
|---|---|
| Structure factors | 2228981.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Dimethyl 2-(1-benzyl-2-oxoindolin-3-ylidene)-1,3-dithiole-4,5-dicarboxylate |
|---|---|
| Formula | C22 H17 N O5 S2 |
| Calculated formula | C22 H17 N O5 S2 |
| SMILES | c1ccccc1CN1c2ccccc2C(C1=O)=C1SC(=C(C(=O)OC)S1)C(=O)OC |
| Title of publication | Dimethyl 2-(1-benzyl-2-oxoindolin-3-ylidene)-1,3-dithiole-4,5-dicarboxylate |
| Authors of publication | Bazgir, Ayoob |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o482 |
| a | 28.923 ± 0.002 Å |
| b | 9.3615 ± 0.0005 Å |
| c | 15.0531 ± 0.0012 Å |
| α | 90° |
| β | 101.319 ± 0.006° |
| γ | 90° |
| Cell volume | 3996.5 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0658 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228981.cif 2228981.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228981.cif 2228981.hkl |
| 181210 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228981.cif 2228981.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2228981.cif 2228981.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228981.cif 2228981.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. | 2228981.cif 2228981.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228981.cif 2228981.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228981.cif 2228981.hkl |
| 11999 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228981 via cif-deposit CGI script. |
2228981.cif |
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Users of the data should acknowledge the original authors of the
structural data.