Information card for entry 7107840

Structure parameters

• Formula: C45 H51 Br O6
• Calculated formula: C45 H51 Br O6
• SMILES: Brc1ccc(C(=O)O[C@H]2C(OC3=C(CC=C(C)C)C(=O)[C@]4(C[C@H](CC=C(C)C)C(=C[C@H]2[C@]3(C(=O)c2ccccc2)C4=O)C)CC=C(C)C)(C)C)cc1
• Title of publication: Hypercohin A, a new polycyclic polyprenylated acylphloroglucinol possessing an unusual bicyclo[5.3.1]hendecane core from Hypericum cohaerens
• Authors of publication: Xing-Wei Yang; Xu Deng; Xia Liu; Chun-Yan Wu; Xiao-Nian Li; Bin Wu; Huai-Rong Luo; Yan Li; Hong-Xi Xu; Qin-Shi Zhao; Gang Xu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5998
• a: 9.0921 ± 0.0012 Å
• b: 9.5542 ± 0.0012 Å
• c: 12.8573 ± 0.0017 Å
• α: 72.794 ± 0.002°
• β: 70.787 ± 0.002°
• γ: 78.211 ± 0.002°
• Cell volume: 1000.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No