Information card for entry 1564802

Structure parameters

• Formula: C23 H29 Cl O5
• Calculated formula: C23 H29 Cl O5
• SMILES: Clc1c(c(c(O)c(c1O)C/C=C(C)/CC/C=C(/[C@H]1OC(C(=O)C1)(C)C)C)C=O)C
• Title of publication: Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.
• Authors of publication: Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2021
• Journal volume: 64
• Journal issue: 18
• Pages of publication: 13918 - 13932
• a: 6.1316 ± 0.0002 Å
• b: 11.209 ± 0.0003 Å
• c: 16.0507 ± 0.0003 Å
• α: 90.884 ± 0.002°
• β: 100.853 ± 0.002°
• γ: 93.813 ± 0.003°
• Cell volume: 1080.58 ± 0.05 ų
• Cell temperature: 99.9 ± 0.8 K
• Ambient diffraction temperature: 99.9 ± 0.8 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No