Information card for entry 4032197

Structure parameters

• Formula: C25 H28 O5
• Calculated formula: C25 H28 O5
• SMILES: O=C1[C@@]2(C)C[C@@]3(C(=O)[C@@]4([C@H](C(C)(C(=O)C=C4)C)CC3)C)[C@]3(C(C(=O)OC3)=C2)C(=C1)C
• 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: 11.1054 ± 0.0003 Å
• b: 13.0801 ± 0.0004 Å
• c: 14.4592 ± 0.0004 Å
• α: 90°
• β: 92.462 ± 0.001°
• γ: 90°
• Cell volume: 2098.4 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No