Information card for entry 1518395

Structure parameters

• Formula: C33 H40 O5
• Calculated formula: C33 H40 O5
• SMILES: O=C1[C@@]2(CC=C(C)C)C(=O)[C@@]3(C([C@@H]([C@H]([C@@H]4OC4(C)C)[C@@]1(CC=C(C)C)C3=O)C2)(C)C)C(=O)c1ccccc1
• 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: 11.1559 ± 0.0002 Å
• b: 10.7765 ± 0.0002 Å
• c: 11.6429 ± 0.0002 Å
• α: 90°
• β: 96.22°
• γ: 90°
• Cell volume: 1391.49 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No