Information card for entry 1543554

Structure parameters

• Formula: C26.5 H36 O7.5
• Calculated formula: C26.5 H36 O7.5
• SMILES: O=C1CC[C@@]2([C@@H](C1(C)C)C(=O)C[C@]1([C@H]2CC(=C)[C@@]2([C@]1(C(=O)[C@@](O)(C2=O)C)C(=O)OC)C)C)C.OC
• Title of publication: Asperterpenes A and B, two unprecedented meroterpenoids from Aspergillus terreus with BACE1 inhibitory activities
• Authors of publication: Qi, Changxing; Bao, Jian; Wang, Jianping; Zhu, Hucheng; Xue, Yongbo; Wang, Xiaochuan; Li, Hua; Sun, Weiguang; Gao, Weixi; Lai, Yongji; Chen, Jian-Guo; Zhang, Yonghui
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6563
• a: 15.9092 ± 0.0004 Å
• b: 18.9397 ± 0.0005 Å
• c: 8.0829 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2435.5 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No