Information card for entry 1553347

Structure parameters

• Formula: C27 H40 O9
• Calculated formula: C27 H40 O9
• SMILES: COC(=O)[C@@](O)(C(=O)[C@@]1(C(=C)C[C@H]2[C@@]3(C)[C@@H](C([C@H](O)CC3)(C)C)C(=O)[C@@H](O)[C@]2(C)[C@H]1C(=O)OC)C)C
• Title of publication: BACE1 Inhibitory Meroterpenoids from Aspergillus terreus.
• Authors of publication: Qi, Changxing; Liu, Mengting; Zhou, Qun; Gao, Weixi; Chen, Chunmei; Lai, Yongji; Hu, Zhengxi; Xue, Yongbo; Zhang, Jinwen; Li, Dongyan; Li, Xiao-Nian; Zhang, Qing; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 1937 - 1945
• a: 7.8574 ± 0.0002 Å
• b: 11.5792 ± 0.0002 Å
• c: 28.3079 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2575.52 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No