Information card for entry 1563744

Structure parameters

• Formula: C29 H32 N2 O4
• Calculated formula: C29 H32 N2 O4
• SMILES: C1(=O)[C@]23[C@H]([C@H](Cc4c[nH]c5c4cccc5)N1)[C@@H](C(=C[C@@H]2/C=C/C[C@@H](CC(=O)[C@H]1[C@H](C3=O)O1)C)C)C
• Title of publication: [11]-Chaetoglobosins from Pseudeurotium bakeri Induce G2/M Cell Cycle Arrest and Apoptosis in Human Cancer Cells
• Authors of publication: Duan, Fang-Fang; Liu, Lin; Gao, Ying; Peng, Xiao-Gang; Meng, Xiang-Gao; Ruan, Han-Li
• Journal of publication: Journal of Natural Products
• Year of publication: 2021
• a: 20.5395 ± 0.0003 Å
• b: 5.87746 ± 0.00009 Å
• c: 24.8986 ± 0.0004 Å
• α: 90°
• β: 98.171 ± 0.0014°
• γ: 90°
• Cell volume: 2975.25 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No