Crystallography Open Database

Information card for entry 1518426

Preview

Coordinates	1518426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 O5
Calculated formula	C19 H16 O5
SMILES	o1cc2[C@@H](O)CC[C@@]3(c2c1C(=O)c1cc2C(=O)O[C@@H](C)c2cc31)C
Title of publication	Indoleamine 2,3-dioxygenase inhibitors isolated from the sponge Xestospongia vansoesti: structure elucidation, analogue synthesis, and biological activity.
Authors of publication	Centko, Ryan M.; Steinø, Anne; Rosell, Federico I.; Patrick, Brian O.; de Voogd, Nicole; Mauk, A. Grant; Andersen, Raymond J.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6480 - 6483
a	8.5692 ± 0.0004 Å
b	21.534 ± 0.0011 Å
c	7.9705 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1470.79 ± 0.13 Å³
Cell temperature	90 K
Ambient diffraction temperature	90.15 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
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
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.	1518426.cif
131524	2015-02-08	cif/ Updating files of 1518426 Original log message: Adding full bibliography for 1518426.cif.	1518426.cif
128694	2014-12-13	cif/ Adding structures of 1518426 via cif-deposit CGI script.	1518426.cif