Information card for entry 1547521

Structure parameters

• Formula: C22 H28 O4
• Calculated formula: C22 H28 O4
• SMILES: O1[C@@]23CCCC(=C)[C@]2(CC[C@@H]([C@@]3(C)CC2=C1C(=O)C=C(OC)C2=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: 7.867 ± 0.0001 Å
• b: 11.4726 ± 0.0002 Å
• c: 10.1815 ± 0.0001 Å
• α: 90°
• β: 93.641 ± 0.001°
• γ: 90°
• Cell volume: 917.08 ± 0.02 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No