Information card for entry 2242671

Structure parameters

• Common name: 13-(<i>E</i>)-(2-Aminobenzylidene)parthenolide
• Chemical name: (1a<i>R</i>,4<i>E</i>,7a<i>S</i>,8<i>E</i>,10a<i>S</i>,10b<i>R</i>)-8-(2-Aminobenzylidene)-1a,5-dimethyl-2,3,6,7,7a,8,10a,10b-octahydrooxireno[2',3':9,10]cyclodeca[1,2-<i>b</i>]furan-9(1a<i>H</i>)-one
• Formula: C21 H25 N O3
• Calculated formula: C21 H25 N O3
• Title of publication: Crystal structure of 13-(<i>E</i>)-(2-aminobenzylidene)parthenolide
• Authors of publication: Bommagani, Shobanbabu; Penthala, Narsihma R.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1543 - 1546
• a: 11.6136 ± 0.0003 Å
• b: 6.2403 ± 0.0001 Å
• c: 12.6875 ± 0.0003 Å
• α: 90°
• β: 104.385 ± 0.001°
• γ: 90°
• Cell volume: 890.67 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0322
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes