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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
          structural data.