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Information card for entry 2239764
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| Coordinates | 2239764.cif |
|---|---|
| Structure factors | 2239764.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 benzoate |
|---|---|
| Formula | C27 H34 O2 |
| Calculated formula | C27 H34 O2 |
| SMILES | O(c1c(c2c(cc1)[C@]1(CCCC([C@@H]1CC2)(C)C)C)C(C)C)C(=O)c1ccccc1 |
| 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 benzoate |
| 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 | 8 |
| Pages of publication | o866 - o867 |
| a | 7.7369 ± 0.0003 Å |
| b | 7.2079 ± 0.0004 Å |
| c | 20.2499 ± 0.0009 Å |
| α | 90° |
| β | 99.816 ± 0.004° |
| γ | 90° |
| Cell volume | 1112.74 ± 0.09 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2239764.cif 2239764.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239764.cif 2239764.hkl |
| 181316 | 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 2/23/97. |
2239764.cif 2239764.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. |
2239764.cif 2239764.hkl |
| 120015 | 2014-07-11 | cif/ hkl/ Adding structures of 2239764 via cif-deposit CGI script. |
2239764.cif 2239764.hkl |
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Users of the data should acknowledge the original authors of the
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