Information card for entry 2200132

Structure parameters

• 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 ų
• 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