Crystallography Open Database

Information card for entry 1516799

Preview

Coordinates	1516799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H25 Br3 O6
Calculated formula	C32 H25 Br3 O6
SMILES	Brc1ccc(C(=O)OCC[C@H](OC(=O)c2ccc(Br)cc2)[C@H](OC(=O)c2ccc(Br)cc2)Cc2ccccc2)cc1
Title of publication	Endoplasmic Reticulum Stress Suppressive Compounds from the Edible Mushroom Mycoleptodonoides aitchisonii.
Authors of publication	Choi, Jae-Hoon; Suzuki, Tomohiro; Okumura, Hiroshi; Noguchi, Keiichi; Kondo, Mitsuru; Nagai, Kaoru; Hirai, Hirofumi; Kawagishi, Hirokazu
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	7
Pages of publication	1729 - 1733
a	14.899 ± 0.003 Å
b	5.697 ± 0.0011 Å
c	17.092 ± 0.005 Å
α	90°
β	93.694 ± 0.007°
γ	90°
Cell volume	1447.7 ± 0.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516799.cif
121296	2014-08-05	cif/ Updating files of 1516798, 1516799 Original log message: Adding full bibliography for 1516798--1516799.cif.	1516799.cif
118956	2014-07-04	cif/ Adding structures of 1516799 via cif-deposit CGI script.	1516799.cif