Information card for entry 1546107

Structure parameters

• Formula: C32 H42 O5
• Calculated formula: C32 H42 O5
• SMILES: O=C(O[C@@H]1[C@]23C(=C([C@H]1[C@@]14C(=C(C(=O)[C@@H]21)C)CC(=C(C)C)C(=O)C[C@H]4C)C)C[C@H](C(=O)C[C@H]3C)C(C)C)C
• Title of publication: Xylopiana A, a Dimeric Guaiane with a Case-Shaped Core from Xylopia vielana: Structural Elucidation and Biomimetic Conversion.
• Authors of publication: Zhang, Ya-Long; Zhou, Xu-Wei; Wang, Xiao-Bing; Wu, Lin; Yang, Ming-Hua; Luo, Jun; Yin, Yong; Luo, Jian-Guang; Kong, Ling-Yi
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 3013 - 3016
• a: 9.3051 ± 0.0001 Å
• b: 12.8967 ± 0.0001 Å
• c: 23.172 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2780.76 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No