Information card for entry 1564801

Structure parameters

• Formula: C23 H29 Cl O5
• Calculated formula: C23 H29 Cl O5
• SMILES: Clc1c(O)c(c(O)c(c1C)C=O)C[C@@H](O)C(=C)/C=C/[C@@]1(C)[C@@H](CCC(=O)[C@@H]1C)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: 24.8351 ± 0.0009 Å
• b: 7.171 ± 0.0002 Å
• c: 25.5947 ± 0.0009 Å
• α: 90°
• β: 93.822 ± 0.004°
• γ: 90°
• Cell volume: 4548.1 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0613
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No