Information card for entry 1501666

Structure parameters

• Formula: C21 H30 F3 N O3
• Calculated formula: C21 H30 F3 N O3
• SMILES: FC(F)(F)C1CCN(C[C@H]2[C@H]3[C@H](OC2=O)[C@H]2O[C@@]2(CCC=C(CC3)C)C)CC1
• Title of publication: Fluorinated amino-derivatives of the sesquiterpene lactone, parthenolide, as (19)f NMR probes in deuterium-free environments.
• Authors of publication: Woods, James R.; Mo, Huaping; Bieberich, Andrew A.; Alavanja, Tanja; Colby, David A.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2011
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 7934 - 7941
• a: 8.1766 ± 0.0004 Å
• b: 10.4313 ± 0.0004 Å
• c: 23.7612 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2026.65 ± 0.15 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.041
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No