Information card for entry 1565108

Structure parameters

• Formula: C15 H22 O4
• Calculated formula: C15 H22 O4
• SMILES: O[C@]12[C@@](O)(OCC2=C)C[C@@H]2C(=O)CC[C@@H]([C@@]2(C)C1)C
• Title of publication: Eremophilane Sesquiterpenoids with Antibacterial and Anti-inflammatory Activities from the Endophytic Fungus <i>Septoria rudbeckiae</i>.
• Authors of publication: Li-Bin, Lin; Xiao, Jian; Zhang, Qiang; Han, Rui; Xu, Biao; Yang, Sheng-Xiang; Han, Wen-Bo; Tang, Jiang-Jiang; Gao, Jin-Ming
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2021
• Journal volume: 69
• Journal issue: 40
• Pages of publication: 11878 - 11889
• a: 9.243 ± 0.0002 Å
• b: 10.9509 ± 0.0003 Å
• c: 13.4319 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.57 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No