Information card for entry 4518637

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• Title of publication: Comprehensive Structure‒Activity Profiling of Micheliolide and its Targeted Proteome in Leukemia Cells via Probe-Guided Late-Stage C‒H Functionalization
• Authors of publication: Alwaseem, Hanan; Giovani, Simone; Crotti, Michele; Welle, Kevin; Jordan, Craig T.; Ghaemmaghami, Sina; Fasan, Rudi
• Journal of publication: ACS Central Science
• Year of publication: 2021
• a: 10.3954 ± 0.0001 Å
• b: 15.042 ± 0.0002 Å
• c: 16.9395 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2648.79 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No