Information card for entry 4032198

Structure parameters

• Formula: C25.66667 H34.66667 O5.66667
• Calculated formula: C25.6667 H34.6667 O5.66667
• SMILES: O=C1[C@]2(C)C[C@@H]3[C@@]4(C[C@]1([C@H](O)[C@@H]1C(=O)OC[C@@]241)C)CC[C@@H]1[C@]3(C)C=CC(=O)C1(C)C.OC
• Title of publication: Spiroaspertrione A, a Bridged Spirocyclic Meroterpenoid, as a Potent Potentiator of Oxacillin against Methicillin-Resistant Staphylococcus aureus from Aspergillus sp. TJ23.
• Authors of publication: He, Yan; Hu, Zhengxi; Sun, Weiguang; Li, Qin; Li, Xiao-Nian; Zhu, Hucheng; Huang, Jinfeng; Liu, Junjun; Wang, Jianping; Xue, Yongbo; Zhang, Yonghui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 3125 - 3131
• a: 7.34 ± 0.0015 Å
• b: 15.44 ± 0.003 Å
• c: 16.48 ± 0.003 Å
• α: 114.57 ± 0.03°
• β: 97.75 ± 0.03°
• γ: 94.55 ± 0.03°
• Cell volume: 1663.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No