Crystallography Open Database

Information card for entry 7154982

Preview

Coordinates	7154982.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	rocaglamide 23c
Formula	C25 H21 Br O8 S
Calculated formula	C25 H21 Br O8 S
SMILES	Brc1sc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c2ccccc2)C(=O)O)cc1.OC.Brc1sc([C@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@@H](O)[C@H]([C@@H]3c2ccccc2)C(=O)O)cc1.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	11.1283 ± 0.0003 Å
b	29.5193 ± 0.0007 Å
c	7.79325 ± 0.00019 Å
α	90°
β	108.307 ± 0.0017°
γ	90°
Cell volume	2430.51 ± 0.11 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.3993
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
181793 (current)	2016-04-05	cif/ Updating files of 7154982, 7154983, 7154984 Original log message: Adding full bibliography for 7154982--7154984.cif.	7154982.cif
176785	2016-02-20	cif/ Adding structures of 7154982, 7154983, 7154984 via cif-deposit CGI script.	7154982.cif