Crystallography Open Database

Information card for entry 7154984

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Structure parameters

Formula	C25 H22 Br Cl3 O8
Calculated formula	C25 H22 Br Cl3 O8
SMILES	Brc1oc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c2ccccc2)C(=O)O)cc1.ClC(Cl)Cl.Brc1oc([C@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@@H](O)[C@H]([C@@H]3c2ccccc2)C(=O)O)cc1.ClC(Cl)Cl
Title of publication	Synthesis of rocaglamide derivatives and evaluation of their Wnt signal inhibitory activities.
Authors of publication	Arai, Midori A.; Kofuji, Yuuki; Tanaka, Yuuki; Yanase, Natsuki; Yamaku, Kazuki; Fuentes, Rolly G.; Karmakar, Utpal Kumar; Ishibashi, Masami
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	11
Pages of publication	3061 - 3068
a	9.7833 ± 0.0003 Å
b	10.5843 ± 0.0004 Å
c	14.6153 ± 0.0005 Å
α	74.063 ± 0.002°
β	80.51 ± 0.002°
γ	63.2837 ± 0.0018°
Cell volume	1298.37 ± 0.08 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7154984.cif
181793	2016-04-05	cif/ Updating files of 7154982, 7154983, 7154984 Original log message: Adding full bibliography for 7154982--7154984.cif.	7154984.cif
176785	2016-02-20	cif/ Adding structures of 7154982, 7154983, 7154984 via cif-deposit CGI script.	7154984.cif