Information card for entry 1564803

Structure parameters

• Formula: C23 H31 Cl O4
• Calculated formula: C23 H31 Cl O4
• SMILES: Clc1c(O)c(C/C=C(/CC[C@]2([C@H](C)CCC(=O)[C@@H]2C)C)C)c(O)c(c1C)C=O
• 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: 7.1951 ± 0.0002 Å
• b: 40.1443 ± 0.0012 Å
• c: 15.3671 ± 0.0004 Å
• α: 90°
• β: 96.963 ± 0.002°
• γ: 90°
• Cell volume: 4405.9 ± 0.2 ų
• Cell temperature: 99.9 ± 0.8 K
• Ambient diffraction temperature: 99.9 ± 0.8 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2455
• Weighted residual factors for all reflections included in the refinement: 0.2528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No