Crystallography Open Database

Information card for entry 7157536

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Structure parameters

Formula	C43 H45 N3 O14
Calculated formula	C43 H45 N3 O14
SMILES	[C@@H]1([C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)OCc1ccccc1)N=N#N)OCc1ccccc1)OC(=O)c1ccccc1)Oc1ccc(cc1)OC
Title of publication	Comparison of disaccharide donors for heparan sulfate synthesis: uronic acids vs. their pyranose equivalents.
Authors of publication	Sheppard, Daniel J.; Cameron, Scott A.; Tyler, Peter C.; Schwörer, Ralf
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	25
Pages of publication	4728 - 4733
a	8.0833 ± 0.0002 Å
b	18.7876 ± 0.0007 Å
c	26.8116 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4071.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157536.cif
253981	2020-07-06	cif/ Updating files of 7157534, 7157535, 7157536 Original log message: Adding full bibliography for 7157534--7157536.cif.	7157536.cif
253031	2020-06-09	cif/ Adding structures of 7157534, 7157535, 7157536 via cif-deposit CGI script.	7157536.cif