Crystallography Open Database

Information card for entry 1548294

Preview

Coordinates	1548294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 O5 S
Calculated formula	C27 H26 O5 S
SMILES	S([C@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@@H]2O[C@H](O[C@H]12)c1ccccc1)c1ccc(cc1)C
Title of publication	Total synthesis of tetraacylated phosphatidylinositol hexamannoside and evaluation of its immunomodulatory activity
Authors of publication	Pratap S. Patil; Ting-Jen Rachel Cheng; Medel Manuel L. Zulueta; Shih-Ting Yang; Larry S. Lico; Shang-Cheng Hung
Journal of publication	Nature Communications
Year of publication	2015
Journal volume	6
Pages of publication	7239
a	4.6598 ± 0.0001 Å
b	11.2839 ± 0.0003 Å
c	12.0321 ± 0.0003 Å
α	115.307 ± 0.002°
β	97.601 ± 0.002°
γ	94.255 ± 0.002°
Cell volume	560.85 ± 0.03 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203756 (current)	2017-11-29	cif/ Adding structures of 1548294 via cif-deposit CGI script.	1548294.cif