Information card for entry 4037561

Structure parameters

• Formula: C25 H29 O6.5
• Calculated formula: C25 H29 O6.5
• SMILES: O1[C@]2([C@@H]3C(=O)[C@@]4(C=C5C(=O)OC[C@]25[C@]2([C@]3(O)[C@]3(C=CC(=O)C([C@@H]3CC2)(C)C)C)C4)C)C1.O
• 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: 7.9644 ± 0.0001 Å
• b: 10.5027 ± 0.0001 Å
• c: 12.5674 ± 0.0002 Å
• α: 91.463 ± 0.001°
• β: 90.407 ± 0.001°
• γ: 100.694 ± 0.001°
• Cell volume: 1032.56 ± 0.02 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0312
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No