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Information card for entry 2241131
Preview
| Coordinates | 2241131.cif |
|---|---|
| Structure factors | 2241131.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-[(1<i>R</i>,2<i>R</i>,4a<i>S</i>,8a<i>S</i>)-2-Hydroxy-2,5,5,8a-\ tetramethyldecahydronaphthalen-1-yl]-<i>N</i>-(<i>o</i>-tolyl)acetamide |
|---|---|
| Formula | C23 H35 N O2 |
| Calculated formula | C23 H35 N O2 |
| SMILES | O[C@]1([C@H](CC(=O)Nc2c(cccc2)C)[C@@]2([C@@H](CC1)C(CCC2)(C)C)C)C |
| Title of publication | Crystal structure of 2-[(1<i>R</i>,2<i>R</i>,4a<i>S</i>,8a<i>S</i>)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]-<i>N</i>-(<i>o</i>-tolyl)acetamide |
| Authors of publication | Li, Dang-Dang; Shi, Xin-Wei; Lu, Qiang-Qiang; Li, Sheng-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o788 - o789 |
| a | 6.3001 ± 0.0005 Å |
| b | 13.2663 ± 0.001 Å |
| c | 12.7082 ± 0.001 Å |
| α | 90° |
| β | 96.983 ± 0.002° |
| γ | 90° |
| Cell volume | 1054.26 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
2241131.cif 2241131.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241131.cif 2241131.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241131.cif 2241131.hkl |
| 158381 | 2015-09-26 | cif/ hkl/ Adding structures of 2241131 via cif-deposit CGI script. |
2241131.cif 2241131.hkl |
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Users of the data should acknowledge the original authors of the
structural data.