Information card for entry 2241364

Structure parameters

• Common name: (<i>E</i>)-13-(Pyrimidin-5-yl)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>)-1a,5-\ Dimethyl-8-[(pyrimidin-5-yl)methylidene]-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: C19 H22 N2 O3
• Calculated formula: C19 H22 N2 O3
• SMILES: O1[C@@]2(CC/C=C(/CC[C@@H]3[C@H](OC(=O)C\3=C\c3cncnc3)[C@@H]12)C)C
• Title of publication: Crystal structure of (<i>E</i>)-13-(pyrimidin-5-yl)parthenolide
• Authors of publication: Bommagani, Shobanbabu; Penthala, Narsimha R.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1536 - 1538
• a: 10.3526 ± 0.0002 Å
• b: 7.2612 ± 0.0001 Å
• c: 11.9198 ± 0.0002 Å
• α: 90°
• β: 108.121 ± 0.0006°
• γ: 90°
• Cell volume: 851.6 ± 0.02 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: 0.0268
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes