Crystallography Open Database

Information card for entry 7227922

Preview

Structure parameters

Formula	C4 H6 O5
Calculated formula	C4 H6 O5
SMILES	O=C(O)[C@H](O)CC(=O)O.OC(=O)[C@@H](O)CC(=O)O.O=C(O)[C@@H](O)CC(=O)O.OC(=O)[C@@H](O)CC(=O)O
Title of publication	Non-equimolar discrete compounds in binary chiral systems of organic substances
Authors of publication	Kotelnikova, Elena N.; Isakov, Anton I.; Lorenz, Heike
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	1851
a	4.8168 ± 0.0006 Å
b	10.4707 ± 0.001 Å
c	11.0951 ± 0.0009 Å
α	107.086 ± 0.008°
β	95.382 ± 0.009°
γ	93.503 ± 0.009°
Cell volume	530.21 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227922.cif
203412	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7227922.cif
195033	2017-04-05	cif/ Updating files of 7227922, 7227923 Original log message: Adding full bibliography for 7227922--7227923.cif.	7227922.cif
194465	2017-03-24	cif/ Adding structures of 7227922, 7227923 via cif-deposit CGI script.	7227922.cif