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Information card for entry 2241340
Preview
| Coordinates | 2241340.cif |
|---|---|
| Structure factors | 2241340.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,11-Dihydroxy-13-methyl-1,8-di-<i>p</i>-tolyl-2,9-dithia-13-azadispiro[4.1.4^7^.3^5^]tetradecan-6-one |
|---|---|
| Formula | C26 H31 N O3 S2 |
| Calculated formula | C26 H31 N O3 S2 |
| SMILES | c1(ccc(cc1)[C@H]1[C@]2([C@@H](CS1)O)CN(C[C@@]1([C@H](CS[C@@H]1c1ccc(cc1)C)O)C2=O)C)C |
| Title of publication | Crystal structures of two 2,9-dithia-13-azadispiro[4.1.4^7^.3^5^]tetradecan-6-ones |
| Authors of publication | Viswanathan, Vijayan; Bharkavi, Shanmugavel; Perumal, Subbu; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1516 - 1520 |
| a | 10.716 ± 0.0008 Å |
| b | 8.557 ± 0.0005 Å |
| c | 25.696 ± 0.0003 Å |
| α | 90° |
| β | 92.374 ± 0.005° |
| γ | 90° |
| Cell volume | 2354.2 ± 0.2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241340.cif 2241340.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241340.cif 2241340.hkl |
| 170458 | 2015-11-22 | cif/ hkl/ Adding structures of 2241340, 2241341 via cif-deposit CGI script. |
2241340.cif 2241340.hkl |
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