Crystallography Open Database

Information card for entry 1556573

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556573.cif
246572	2020-01-04	cif/ Updating files of 1556573 Original log message: Adding full bibliography for 1556573.cif.	1556573.cif
245133	2019-12-14	cif/ Adding structures of 1556573 via cif-deposit CGI script.	1556573.cif