Information card for entry 1547522

Structure parameters

• Formula: C21 H28 O3
• Calculated formula: C21 H28 O3
• SMILES: o1c2C[C@@]3([C@@](CC[C@@]4(C(=C)CCC[C@@H]34)C)(c2c(OC)cc1=O)C)C
• Title of publication: Meroterpenoids with Protein Tyrosine Phosphatase 1B Inhibitory Activity from a Hyrtios sp. Marine Sponge.
• Authors of publication: Wang, Jie; Mu, Feng-Rong; Jiao, Wei-Hua; Huang, Jian; Hong, Li-Li; Yang, Fan; Xu, Ying; Wang, Shu-Ping; Sun, Fan; Lin, Hou-Wen
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 2509 - 2514
• a: 10.021 ± 0.0001 Å
• b: 13.4995 ± 0.0002 Å
• c: 26.1852 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3542.29 ± 0.08 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0374
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No