Information card for entry 4127617

Structure parameters

• Common name: YJT_boariol_422
• Formula: C15 H26 O3
• Calculated formula: C15 H26 O3
• SMILES: [C@@H]1(CC[C@@]2(C)CC[C@@H]3C[C@@]2([C@]1(C)O)OC3(C)C)O
• Title of publication: Allylative Approaches to the Synthesis of Complex Guaianolide Sesquiterpenes from Apiaceae and Asteraceae.
• Authors of publication: Hu, Xirui; Musacchio, Andrew J.; Shen, Xingyu; Tao, Yujia; Maimone, Thomas J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 37
• Pages of publication: 14904 - 14915
• a: 6.067 ± 0.0003 Å
• b: 13.3231 ± 0.0007 Å
• c: 51.133 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4133.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1198
• Residual factor for significantly intense reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.2872
• Weighted residual factors for all reflections included in the refinement: 0.2935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No