Information card for entry 1565895

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O1C(=O)C(=C)[C@H]2[C@H]1[C@H]1O[C@@]1(CC/C=C(\CC2)CO)C
• Title of publication: Parthenolide Derivatives as PKM2 Activators Showing Potential in Colorectal Cancer.
• Authors of publication: Liu, Xingchen; Wang, Cheng; Li, Shang; Qu, Lailiang; Yin, Fucheng; Lu, Dehua; Luo, Heng; Chen, Xinye; Luo, Zhongwen; Cui, Ningjie; Wang, Xiaobing; Kong, Lingyi
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2021
• Journal volume: 64
• Journal issue: 23
• Pages of publication: 17304 - 17325
• a: 8.2975 ± 0.0005 Å
• b: 12.0102 ± 0.0007 Å
• c: 13.9497 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1390.15 ± 0.14 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No