Crystallography Open Database

Information card for entry 3500098

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Structure parameters

Common name	b-D-Glucurono-1,4-lactone
Formula	C6 H8 O6
Calculated formula	C6 H8 O6
SMILES	O[C@H]1[C@H](O)[C@H]2OC(=O)[C@H]([C@H]2O1)O
Title of publication	beta-D-Glucurono-1,4-lactone
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2020
a	6.5747 ± 0.0002 Å
b	7.4299 ± 0.0003 Å
c	6.7388 ± 0.0002 Å
α	90°
β	93.33 ± 0.001°
γ	90°
Cell volume	328.63 ± 0.019 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.183
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500098.cif 3500098.hkl
247190	2020-01-24	cif/ hkl/ Adding structures of 3500098 via cif-deposit CGI script.	3500098.cif 3500098.hkl