Crystallography Open Database

Information card for entry 4035902

Preview

Coordinates	4035902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 Cl2 O9
Calculated formula	C25 H28 O9
SMILES	O1[C@@H](O[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](O[C@@H]3C[C@H](O)[C@@](O)([C@H]1[C@@]23O)C)OC)c1ccccc1.O1[C@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](O[C@H]3C[C@@H](O)[C@](O)([C@@H]1[C@]23O)C)OC)c1ccccc1
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	5.6856 ± 0.0001 Å
b	15.7385 ± 0.0003 Å
c	29.0307 ± 0.0005 Å
α	90°
β	94.9272 ± 0.0009°
γ	90°
Cell volume	2588.15 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0543
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
227302 (current)	2019-11-11	cif/ Adding structures of 4035902 via cif-deposit CGI script.	4035902.cif