Crystallography Open Database

Information card for entry 7221978

7221977 << 7221978 >> 7221979

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Coordinates	7221978.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-hydroxy-1,3-dioxan-2-one
Formula	C4 H6 O4
Calculated formula	C4 H6 O4
SMILES	C1(=O)OCC(CO1)O
Title of publication	Synthesis, characterization and reactivity of a six-membered cyclic glycerol carbonate bearing a free hydroxyl group
Authors of publication	Tryznowski, M.; Żołek-Tryznowska, Z.; Świderska, A.; Parzuchowski, P. G.
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	3
Pages of publication	802
a	10.6016 ± 0.0004 Å
b	9.5305 ± 0.0004 Å
c	10.7702 ± 0.0005 Å
α	90°
β	119.312 ± 0.004°
γ	90°
Cell volume	948.88 ± 0.08 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0294
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221978.cif
176122	2016-02-05	cif/ Updating files of 7221978 Original log message: Adding full bibliography for 7221978.cif.	7221978.cif
153887	2015-09-02	cif/ Adding structures of 7221978 via cif-deposit CGI script.	7221978.cif