Information card for entry 2238792

Structure parameters

• Common name: (<i>E</i>)-13-(4-Aminophenyl)parthenolide
• Chemical name: (3a<i>S</i>,9a<i>R</i>,10a<i>R</i>,10b<i>S</i>,<i>E</i>)-3-[(<i>E</i>)-4-(4-Aminobenzylidene)-6,9a-dimethyl-3a,4,5,8,9,9a,10a,10b-octahydrooxireno[2',3':9,10]cyclodeca[1,2-<i>b</i>]furan-2(3<i>H</i>)-one
• Formula: C21 H25 N O3
• Calculated formula: C21 H25 N O3
• SMILES: C/C1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)/C(=C\c1ccc(cc1)N)C(=O)O2
• Title of publication: (<i>E</i>)-13-(4-Aminophenyl)parthenolide
• Authors of publication: Penthala, Narsimha Reddy; Janganati, Venumadhav; Parkin, Sean; Varughese, Kottayil I.; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1709 - o1710
• a: 8.5619 ± 0.0001 Å
• b: 11.8846 ± 0.0002 Å
• c: 17.7457 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1805.71 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No