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Information card for entry 2226163
Preview
| Coordinates | 2226163.cif |
|---|---|
| Structure factors | 2226163.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Methyl-2,4-bis(methylsulfanyl)tricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-dione |
|---|---|
| Formula | C14 H16 O2 S2 |
| Calculated formula | C14 H16 O2 S2 |
| SMILES | S([C@]12[C@H]3C=C[C@@H]([C@H]1C(=O)C(=C(SC)C2=O)C)C3)C.S([C@@]12[C@@H]3C=C[C@H]([C@@H]1C(=O)C(=C(SC)C2=O)C)C3)C |
| Title of publication | 5-Methyl-2,4-bis(methylsulfanyl)tricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-dione |
| Authors of publication | von Richthofen, Andreas A.; Cardoso Filho, José E. P.; Marzorati, Liliana; Zukerman-Schpector, Julio; Tiekink, Edward R. T.; Di Vitta, Claudio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1259 |
| a | 9.1109 ± 0.0011 Å |
| b | 17.3009 ± 0.0019 Å |
| c | 9.3746 ± 0.0011 Å |
| α | 90° |
| β | 115.916 ± 0.002° |
| γ | 90° |
| Cell volume | 1329.1 ± 0.3 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0356 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.0916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
2226163.cif 2226163.hkl |
| 181182 | 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 2/22/61. |
2226163.cif 2226163.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226163.cif 2226163.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226163.cif 2226163.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. | 2226163.cif 2226163.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226163.cif 2226163.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226163.cif 2226163.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226163.cif |
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Users of the data should acknowledge the original authors of the
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