Information card for entry 7228605

Structure parameters

• Formula: C33 H40 O4
• Calculated formula: C33 H40 O4
• SMILES: O=C1[C@@]2(C(=O)[C@@]34C(=O)[C@@]1(C(=O)c1ccccc1)C([C@H](C2)C[C@@H]4C(C)(C)[C@H](C3)C(=C)C)(C)C)CC=C(C)C
• Title of publication: Norsampsone E, an unprecedented decarbonyl polycyclic polyprenylated acylphloroglucinol with a homoadamantyl core from Hypericum sampsonii
• Authors of publication: Tian, Wen-Jing; Qiu, Yu-Qin; Chen, Jun-Jie; Yao, Xiao-Jun; Wang, Guang-Hui; Dai, Yi; Chen, Hai-Feng; Yao, Xin-Sheng
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 53
• Pages of publication: 33113
• a: 7.7835 ± 0.0006 Å
• b: 12.1558 ± 0.0008 Å
• c: 28.405 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2687.5 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1367
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2371
• Weighted residual factors for all reflections included in the refinement: 0.275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No