Crystallography Open Database

Information card for entry 7241101

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Structure parameters

Formula	C12 H18 N4 O8
Calculated formula	C12 H18 N4 O8
SMILES	O=C1N(C)C(=O)c2n(C)cnc2N1C.OC(=O)CO.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	16.8076 ± 0.0015 Å
b	6.312 ± 0.0006 Å
c	13.8556 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1469.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	7241101.cif
255573	2020-08-22	cif/ Adding structures of 7241098, 7241099, 7241100, 7241101, 7241102, 7241103 via cif-deposit CGI script.	7241101.cif