Information card for entry 1518394

Structure parameters

• Formula: C34.5 H43 O5.5
• Calculated formula: C34.5 H43 O5.5
• SMILES: O[C@@H]1[C@@H]2[C@@]3(C[C@H](C(=C)C)C1(C)C)C(=O)[C@@]1(C(=O)c4ccccc4)C([C@@H]2C[C@](CC=C(C)C)(C1=O)C3=O)(C)C.O=C(C)C
• Title of publication: Bioactive acylphloroglucinols with adamantyl skeleton from Hypericum sampsonii.
• Authors of publication: Zhu, Hucheng; Chen, Chunmei; Yang, Jing; Li, Xiao-Nian; Liu, Junjun; Sun, Bin; Huang, Sheng-Xiong; Li, Dongyan; Yao, Guangmin; Luo, Zengwei; Li, Yan; Zhang, Jinwen; Xue, Yongbo; Zhang, Yonghui
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6322 - 6325
• a: 11.7131 ± 0.0004 Å
• b: 13.2133 ± 0.0004 Å
• c: 38.0111 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5882.9 ± 0.3 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: 0.0774
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No