Information card for entry 1544914

Structure parameters

• Formula: C36 H54 O5
• Calculated formula: C36 H54 O5
• SMILES: O1C2=C(C[C@@H]1C(O)(C)C)C(=O)[C@@]1(C(=O)[C@]2([C@](C)(CCC=C(C)C)[C@H](C1)CC=C(C)C)C(=O)[C@H](CC)C)CC=C(C)C
• Title of publication: Skeleton Reassignment of Type C Polycyclic Polyprenylated Acylphloroglucinols.
• Authors of publication: Yang, Xing-Wei; Yang, Jing; Xu, Gang
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 108 - 113
• a: 10.5654 ± 0.0007 Å
• b: 12.0671 ± 0.0008 Å
• c: 25.9946 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3314.1 ± 0.4 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: 0.1026
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2141
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No