Crystallography Open Database

Information card for entry 1548295

Preview

Coordinates	1548295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 O6 S
Calculated formula	C48 H50 O6 S
SMILES	S([C@H]1O[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)COCc1cc2c(cc1)cccc2)c1ccc(cc1)C.O=C(C)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	13.673 ± 0.0011 Å
b	7.849 ± 0.0008 Å
c	18.491 ± 0.0018 Å
α	90°
β	95.18 ± 0.008°
γ	90°
Cell volume	1976.3 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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 all reflections	0.1134
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
203757 (current)	2017-11-29	cif/ Adding structures of 1548295 via cif-deposit CGI script.	1548295.cif