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Information card for entry 2241341
Preview
| Coordinates | 2241341.cif |
|---|---|
| Structure factors | 2241341.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 13-Benzyl-4,11-dihydroxy-1,8-bis(4-methylphenyl)-2,9-dithia-13-azadispiro[4.1.4^7^.3^5^]tetradecan-6-one |
|---|---|
| Formula | C32 H35 N O3 S2 |
| Calculated formula | C32 H35 N O3 S2 |
| SMILES | c1(ccc(cc1)[C@H]1[C@]2([C@@H](CS1)O)CN(C[C@]1(C2=O)[C@H](CS[C@@H]1c1ccc(cc1)C)O)Cc1ccccc1)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 | 9.9803 ± 0.0006 Å |
| b | 11.7773 ± 0.0008 Å |
| c | 13.6506 ± 0.0014 Å |
| α | 105.524 ± 0.005° |
| β | 107.215 ± 0.005° |
| γ | 103.087 ± 0.004° |
| Cell volume | 1392.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0662 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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. |
2241341.cif 2241341.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241341.cif 2241341.hkl |
| 170458 | 2015-11-22 | cif/ hkl/ Adding structures of 2241340, 2241341 via cif-deposit CGI script. |
2241341.cif 2241341.hkl |
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