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Information card for entry 2231470
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| Coordinates | 2231470.cif |
|---|---|
| Structure factors | 2231470.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-(1,3-Dithiolan-2-ylidene)-1-(4-methoxyphenyl)pyridine- 2,4(1<i>H</i>,3<i>H</i>)-dione |
|---|---|
| Formula | C15 H13 N O3 S2 |
| Calculated formula | C15 H13 N O3 S2 |
| SMILES | S1C(=C\2C(=O)N(c3ccc(OC)cc3)C=CC2=O)\SCC1 |
| Title of publication | 3-(1,3-Dithiolan-2-ylidene)-1-(4-methoxyphenyl)pyridine-2,4(1<i>H</i>,3<i>H</i>)-dione |
| Authors of publication | Ma, Yan-Chun; Song, Jin-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2433 |
| a | 5.322 ± 0.002 Å |
| b | 27.521 ± 0.011 Å |
| c | 10.065 ± 0.004 Å |
| α | 90° |
| β | 100.831 ± 0.005° |
| γ | 90° |
| Cell volume | 1447.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
2231470.cif 2231470.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231470.cif 2231470.hkl |
| 181236 | 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 2/23/14. |
2231470.cif 2231470.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231470.cif 2231470.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231470.cif 2231470.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. | 2231470.cif 2231470.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231470.cif 2231470.hkl |
| 27598 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231470 via cif-deposit CGI script. |
2231470.cif |
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Users of the data should acknowledge the original authors of the
structural data.