Information card for entry 1563992

Structure parameters

• Formula: C28 H38 N2 O9
• Calculated formula: C28 H38 N2 O9
• SMILES: O(C(=O)N)[C@@H]1/C(=C/[C@H]([C@H](O)[C@H](OC)C[C@H](CC2=C(O)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H]1OC)C)C2=O)C)C)C
• Title of publication: Cyclopentenone-Containing Tetrahydroquinoline and Geldanamycin Alkaloids from Streptomyces malaysiensis as Potential Anti-Androgens against Prostate Cancer Cells
• Authors of publication: Xie, Yuhui; Guo, Lang; Huang, Jie; Huang, Xiaolong; Cong, Ziwen; Liu, Qianqian; Wang, Qianshu; Pang, Xiaoyan; Xiang, Songtao; Zhou, Xuefeng; Liu, Yonghong; Wang, Junjian; Wang, Junfeng
• Journal of publication: Journal of Natural Products
• Year of publication: 2021
• a: 13.919 ± 0.0002 Å
• b: 7.7504 ± 0.0001 Å
• c: 18.629 ± 0.0002 Å
• α: 90°
• β: 92.981 ± 0.001°
• γ: 90°
• Cell volume: 2006.94 ± 0.04 ų
• Cell temperature: 99.9 ± 1 K
• Ambient diffraction temperature: 99.9 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No