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Information card for entry 2239393
Preview
| Coordinates | 2239393.cif |
|---|---|
| Structure factors | 2239393.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (4b<i>S</i>,8a<i>S</i>)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl acetate |
|---|---|
| Formula | C22 H32 O2 |
| Calculated formula | C22 H32 O2 |
| SMILES | CC(=O)Oc1ccc2c(c1C(C)C)CC[C@@H]1[C@]2(C)CCCC1(C)C |
| Title of publication | (4b<i>S</i>,8a<i>S</i>)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl acetate |
| Authors of publication | Oubabi, Radouane; Auhmani, Aziz; Ait Itto, My Youssef; Auhmani, Abdelwahed; Daran, Jean-Claude |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o317 |
| a | 7.425 ± 0.0002 Å |
| b | 10.5716 ± 0.0003 Å |
| c | 12.0747 ± 0.0003 Å |
| α | 90° |
| β | 90.124 ± 0.002° |
| γ | 90° |
| Cell volume | 947.79 ± 0.04 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0288 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239393.cif 2239393.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239393.cif 2239393.hkl |
| 181312 | 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 2/23/93. |
2239393.cif 2239393.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239393.cif 2239393.hkl |
| 110676 | 2014-04-19 | cif/ hkl/ Adding structures of 2239393 via cif-deposit CGI script. |
2239393.cif 2239393.hkl |
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Users of the data should acknowledge the original authors of the
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