Information card for entry 1559109

Structure parameters

• Formula: C30 H38 O9
• Calculated formula: C30 H38 O9
• SMILES: O=C1C=C[C@H](O)[C@@]23O[C@@H]2C[C@@H]2[C@@H]([C@@]13C)CC[C@]1([C@]2(O)[C@@H](OC(=O)C)[C@@H]2O[C@]12[C@H](C)[C@@H]1OC(=O)C(=C(C1)C)C)C
• Title of publication: Design and SAR of withangulatin A analogs that act as covalent TrxR inhibitors through Michael addition reaction showing potential in cancer treatment.
• Authors of publication: Wang, Cheng; Li, Shang; Zhao, Jinhua; Yang, Huali; Yin, Fucheng; Ding, Ming; Luo, Jianguang; Wang, Xiao-Bing; Kong, Ling-Yi
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2020
• a: 7.402 ± 0.0002 Å
• b: 13.4298 ± 0.0004 Å
• c: 26.9766 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2681.67 ± 0.14 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0644
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No