Crystallography Open Database

Information card for entry 7241099

Preview

Structure parameters

Formula	C14 H16 N4 O5
Calculated formula	C14 H16 N4 O5
SMILES	O=C(N)c1cnccc1.O=C(N)c1cnccc1.OC(=O)CO
Title of publication	Recurrent motifs in pharmaceutical cocrystals involving Glycolic acid: X-ray characterization, Hirshfeld surface analysis and DFT calculations
Authors of publication	Alvarez-Lorenzo, Carmen; Castineiras, Alfonso; Frontera, Antonio; Garcia-Santos, Isabel; González-Pérez, Josefa Maria; Niclos-Gutierrez, Juan; Rodríguez-González, Iria; Vilchez, Esther; Zaręba, Jan Kazimierz
Journal of publication	CrystEngComm
Year of publication	2020
a	14.4343 ± 0.0012 Å
b	12.339 ± 0.0012 Å
c	16.3675 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2915.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241099.cif
255573	2020-08-22	cif/ Adding structures of 7241098, 7241099, 7241100, 7241101, 7241102, 7241103 via cif-deposit CGI script.	7241099.cif