Information card for entry 1553323

Structure parameters

• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: OCCc1c(c2C(OC)C(Cc2c(O)c1C)(C)C)C
• Title of publication: Protoilludane, Illudalane, and Botryane Sesquiterpenoids from the Endophytic Fungus Phomopsis sp. TJ507A.
• Authors of publication: Xie, Shuangshuang; Wu, Ye; Qiao, Yuben; Guo, Yi; Wang, Jianping; Hu, Zhengxi; Zhang, Qing; Li, Xiaonian; Huang, Jinfeng; Zhou, Qun; Luo, Zengwei; Liu, Junjun; Zhu, Hucheng; Xue, Yongbo; Zhang, Yonghui
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 1311 - 1320
• a: 8.7757 ± 0.0012 Å
• b: 9.156 ± 0.0012 Å
• c: 9.8895 ± 0.0013 Å
• α: 73.107 ± 0.004°
• β: 85.312 ± 0.006°
• γ: 82.044 ± 0.005°
• Cell volume: 752.29 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1933
• Residual factor for significantly intense reflections: 0.1889
• Weighted residual factors for significantly intense reflections: 0.4334
• Weighted residual factors for all reflections included in the refinement: 0.4464
• Goodness-of-fit parameter for all reflections included in the refinement: 2.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No