Information card for entry 1557854

Structure parameters

• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O[C@@H]1[C@H]2[C@H](c3c([C@@H](C1)C)cc(C)cc3)COC2=O
• Title of publication: Sesquiterpenoids from Cultures of the Basidiomycetes <i>Irpex lacteus</i>.
• Authors of publication: Wang, Meng; Du, Jiao-Xian; Hui-Xiang, Yang; Dai, Quan; Liu, Ya-Pei; He, Juan; Wang, Yi; Li, Zheng-Hui; Feng, Tao; Liu, Ji-Kai
• Journal of publication: Journal of natural products
• Year of publication: 2020
• a: 17.226 ± 0.0019 Å
• b: 5.4934 ± 0.0005 Å
• c: 14.4457 ± 0.0017 Å
• α: 90°
• β: 111.841 ± 0.008°
• γ: 90°
• Cell volume: 1268.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No