Crystallography Open Database

Information card for entry 7155274

Preview

Coordinates	7155274.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2S,4R,5R)-5-Hydroxy-3-oxo-4-(pent-4-enyl)eicosan-2-yl
Formula	C33 H56 O5
Calculated formula	C33 H56 O5
SMILES	C[C@@H](C(=O)[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)CCCC=C)OC(=O)c1ccccc1.CO
Title of publication	Lipid structure influences the ability of glucose monocorynomycolate to signal through Mincle.
Authors of publication	van der Peet, Phillip L.; Nagata, Masahiro; Shah, Sayali; White, Jonathan M.; Yamasaki, Sho; Williams, Spencer J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	39
Pages of publication	9267 - 9277
a	12.8359 ± 0.0008 Å
b	4.9611 ± 0.0002 Å
c	26.202 ± 0.0019 Å
α	90°
β	97.21 ± 0.006°
γ	90°
Cell volume	1655.35 ± 0.17 Å³
Cell temperature	130 ± 0.2 K
Ambient diffraction temperature	130 ± 0.2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188279 (current)	2016-11-08	cif/ Updating files of 7155274 Original log message: Adding full bibliography for 7155274.cif.	7155274.cif
187183	2016-10-08	cif/ Updating files of 7155274 Original log message: Adding full bibliography for 7155274.cif.	7155274.cif
186227	2016-09-07	cif/ Adding structures of 7155274 via cif-deposit CGI script.	7155274.cif