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Information card for entry 2200132
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| Coordinates | 2200132.cif |
|---|---|
| Structure factors | 2200132.hkl |
| Original IUCr paper | HTML |
| Common name | Guggulsterone E |
|---|---|
| Chemical name | 4,17(20)-(cis)-pregnadiene-3,16-dione |
| Formula | C21 H28 O2 |
| Calculated formula | C21 H28 O2 |
| SMILES | C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC(=O)C\1=C\C)C |
| Title of publication | Guggulsterone E, a lipid-lowering agent from <i>Commiphora mukul</i> |
| Authors of publication | Sarkhel, Sanjay; Yadava, Umesh; Prakash, Prem; Jain, Girish K.; Singh, Satywan; Maulik, Prakash R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 3 |
| Pages of publication | o285 - o286 |
| a | 7.4634 ± 0.0011 Å |
| b | 13.747 ± 0.002 Å |
| c | 17.352 ± 0.003 Å |
| α | 90° |
| β | 94.862 ± 0.012° |
| γ | 90° |
| Cell volume | 1773.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1106 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for all reflections included in the refinement | 0.2367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.921 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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