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Information card for entry 2241494
Preview
| Coordinates | 2241494.cif |
|---|---|
| Structure factors | 2241494.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (9<i>S</i>,10<i>S</i>)-10-Ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromen-1-yl 4-methylbenzenesulfonate |
|---|---|
| Formula | C30 H40 O6 S |
| Calculated formula | C30 H40 O6 S |
| SMILES | S(=O)(=O)(Oc1cc(cc2OC(C3=C([C@H](OCC)[C@@](O)(CC3)C)c12)(C)C)CCCCC)c1ccc(cc1)C |
| Title of publication | Crystal structure of (9<i>S</i>,10<i>S</i>)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromen-1-yl 4-methylbenzenesulfonate |
| Authors of publication | Gul, Waseem; Galal, Ahmed; ElSohly, Mahmoud A.; Carvalho, Paulo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1082 - o1083 |
| a | 9.909 ± 0.001 Å |
| b | 10.2373 ± 0.001 Å |
| c | 13.8402 ± 0.001 Å |
| α | 90° |
| β | 101 ± 0.01° |
| γ | 90° |
| Cell volume | 1378.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0256 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0648 |
| Weighted residual factors for all reflections included in the refinement | 0.0655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2241494.cif 2241494.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241494.cif 2241494.hkl |
| 174745 | 2016-01-22 | cif/ hkl/ Adding structures of 2241494 via cif-deposit CGI script. |
2241494.cif 2241494.hkl |
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