Information card for entry 1556573

Structure parameters

• Formula: C21 H21 Br O6
• Calculated formula: C21 H21 Br O6
• SMILES: C(=O)(c1c(c(O)cc(O)c1C=O)CC=C(C)C)c1c(O)c(Br)c(cc1OC)C
• Title of publication: Benzophenone Compounds, from a Marine-Derived Strain of the Fungus <i>Pestalotiopsis neglecta</i>, Inhibit Proliferation of Pancreatic Cancer Cells by Targeting the MEK/ERK Pathway.
• Authors of publication: Wang, Weihong; Park, Chanyoon; Oh, Eunseok; Sung, Youjung; Lee, Jusung; Park, Kyu-Hyung; Kang, Heonjoong
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 3357 - 3365
• a: 15.4343 ± 0.0005 Å
• b: 16.0851 ± 0.0005 Å
• c: 8.1341 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2019.39 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No