Crystallography Open Database

Information card for entry 1557897

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Structure parameters

Common name	3-deoxy-2-C-hydroxymethyl-D,L-tetrono-1,4-lactone
Formula	C6 H10 O5
Calculated formula	C6 H10 O5
SMILES	O1C(=O)[C@](O)(C[C@H]1CO)CO
Title of publication	The Crystal and Molecular Structures of Five-Carbon and Six-Carbon Isosaccharino-1,4-lactones from Alkaline Pulping
Authors of publication	Alen, Raimo; Valkonen, Jussi
Journal of publication	Acta Chemica Scandinavica
Year of publication	1995
Journal volume	49
Pages of publication	536 - 539
a	6.184 ± 0.002 Å
b	8.932 ± 0.001 Å
c	6.566 ± 0.001 Å
α	90°
β	94.09 ± 0.02°
γ	90°
Cell volume	361.75 ± 0.14 Å³
Ambient diffraction temperature	293 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 significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.03
Goodness-of-fit parameter for all reflections included in the refinement	0.296
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557897.cif
251127	2020-04-24	cif/ Adding structures of 1557897 via cif-deposit CGI script.	1557897.cif