Crystallography Open Database

Information card for entry 7154983

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Structure parameters

Chemical name	rocaglamide 22a
Formula	C25 H24 O7 S
Calculated formula	C25 H24 O7 S
SMILES	c1(cc(cc2c1[C@]1([C@@]([C@@H]([C@H]([C@H]1O)C(=O)OC)c1ccccc1)(c1cccs1)O2)O)OC)OC.c1(cc(cc2c1[C@@]1([C@]([C@H]([C@@H]([C@@H]1O)C(=O)OC)c1ccccc1)(c1cccs1)O2)O)OC)OC
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	9.8131 ± 0.0003 Å
b	20.4457 ± 0.0005 Å
c	21.4 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4293.6 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 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.	7154983.cif
181793	2016-04-05	cif/ Updating files of 7154982, 7154983, 7154984 Original log message: Adding full bibliography for 7154982--7154984.cif.	7154983.cif
176785	2016-02-20	cif/ Adding structures of 7154982, 7154983, 7154984 via cif-deposit CGI script.	7154983.cif