Information card for entry 1570423

Structure parameters

• Formula: C30 H34 O4
• Calculated formula: C30 H34 O4
• SMILES: O[C@]1([C@@H]2[C@]3(C(=CC1=O)C(=CC[C@H]3C(=C)C)C)[C@@H]1c3c(c(C(=C)C)ccc3C)[C@H]2[C@](O)(C1=O)C)C
• Title of publication: Discovery and bioinspired total syntheses of unprecedented sesquiterpenoid dimers unveiled bifurcating [4 + 2] cycloaddition and target differentiation of enantiomers.
• Authors of publication: He, Tao-Bin; Yan, Bing-Chao; Zhou, Yuan-Fei; Sang, Yue-Qian; Li, Xiao-Nian; Sun, Han-Dong; Wang, Chu; Xue, Xiao-Song; Puno, Pema-Tenzin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1260 - 1270
• a: 8.733 ± 0.0005 Å
• b: 9.9169 ± 0.0006 Å
• c: 28.6719 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2483.1 ± 0.3 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No