Information card for entry 4021939

Structure parameters

• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: O1[C@H]2C(=C3[C@@]1(C=C2)CC[C@@]1(CCC=C1C3=O)C)C(=O)OCC.O1[C@@H]2C(=C3[C@]1(C=C2)CC[C@]1(CCC=C1C3=O)C)C(=O)OCC
• Title of publication: Synthetic Study of 1,3-Butadiene-Based IMDA Approach to Construct a [5-7-6] Tricyclic Core and Its Application to the Total Synthesis of C8-epi-Guanacastepene O
• Authors of publication: Chuang-Chuang Li; Cui-Hua Wang; Bo Liang; Xin-Hao Zhang; Lu-Jiang Deng; Shuang Liang; Jia-Hua Chen; Yun-Dong Wu; Zhen Yang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6892 - 6897
• a: 10.019 ± 0.002 Å
• b: 9.0397 ± 0.0018 Å
• c: 17.986 ± 0.004 Å
• α: 90°
• β: 99.99 ± 0.03°
• γ: 90°
• Cell volume: 1604.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No