Crystallography Open Database

Information card for entry 4035903

Preview

Coordinates	4035903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 O7
Calculated formula	C22 H24 O7
SMILES	O1[C@@H]2[C@@](O)([C@@H]3O[C@]1(O[C@@H]([C@@H]3OCc1ccc(OC)cc1)[C@H]2O)c1ccccc1)C.O1[C@H]2[C@](O)([C@H]3O[C@@]1(O[C@H]([C@H]3OCc1ccc(OC)cc1)[C@@H]2O)c1ccccc1)C
Title of publication	A Convergent Route to Enantiomers of the Bicyclic Monosaccharide Bradyrhizose Leads to Insight into the Bioactivity of an Immunologically Silent Lipopolysaccharide.
Authors of publication	Aboussafy, Claude Larrivée; Andersen Gersby, Lotte Bettina; Molinaro, Antonio; Newman, Mari-Anne; Lowary, Todd L.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	1
Pages of publication	14 - 41
a	6.0738 ± 0.0005 Å
b	31.982 ± 0.002 Å
c	10.2483 ± 0.0008 Å
α	90°
β	102.879 ± 0.005°
γ	90°
Cell volume	1940.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1884
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
227303 (current)	2019-11-11	cif/ Adding structures of 4035903 via cif-deposit CGI script.	4035903.cif