Information card for entry 4037560

Structure parameters

• Formula: C26 H32 O6
• Calculated formula: C26 H32 O6
• SMILES: [C@@H]1(CC(=O)C([C@@H]2CC[C@]3(C(=O)[C@@]12C)[C@@]12C(=CC(=O)[C@@](C3)(C=C1C(=O)OC2)C)C)(C)C)OC
• Title of publication: Emeridones A-F, a Series of 3,5-Demethylorsellinic Acid-Based Meroterpenoids with Rearranged Skeletons from an Endophytic Fungus Emericella sp. TJ29.
• Authors of publication: Li, Qin; Chen, Chunmei; Cheng, Li; Wei, Mengsha; Dai, Chong; He, Yan; Gong, Jiaojiao; Zhu, Runqi; Li, Xiao-Nian; Liu, Junjun; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1534 - 1541
• a: 8.9473 ± 0.0008 Å
• b: 13.6391 ± 0.0012 Å
• c: 9.5262 ± 0.0008 Å
• α: 90°
• β: 105.518 ± 0.005°
• γ: 90°
• Cell volume: 1120.13 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No