Information card for entry 1514354

Structure parameters

• Formula: C36 H54 O5
• Calculated formula: C36 H54 O5
• SMILES: O1C2=C(CC=C(C)C)C(=O)[C@]3(C[C@@H]([C@]([C@@]2(C3=O)C(=O)[C@H](CC)C)(CC[C@H]1C(O)(C)C)C)CC=C(C)C)CC=C(C)C
• Title of publication: New Acylphloroglucinol Derivatives with Diverse Architectures from Hypericum henryi.
• Authors of publication: Yang, Xing-Wei; Ding, Yuanqing; Zhang, Jing-Jing; Liu, Xia; Yang, Li-Xin; Li, Xiao-Nian; Ferreira, Daneel; Walker, Larry A.; Xu, Gang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2434 - 2437
• a: 9.3216 ± 0.0004 Å
• b: 13.2025 ± 0.0006 Å
• c: 13.8291 ± 0.0006 Å
• α: 90°
• β: 107.968 ± 0.001°
• γ: 90°
• Cell volume: 1618.92 ± 0.12 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: 0.0679
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1827
• 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