Information card for entry 1564800

Structure parameters

• Formula: C23 H31 Cl O5
• Calculated formula: C23 H31 Cl O5
• SMILES: Clc1c(O)c(c(O)c(C=O)c1C)C/C=C(/CC[C@H]1C(C)(C(=O)CC[C@]1(O)C)C)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: 15.1437 ± 0.0004 Å
• b: 17.4925 ± 0.0005 Å
• c: 19.3925 ± 0.0005 Å
• α: 105.337 ± 0.002°
• β: 92.858 ± 0.002°
• γ: 113.621 ± 0.003°
• Cell volume: 4467.9 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1896
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.2678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No