Crystallography Open Database

Information card for entry 1519859

1519858 << 1519859 >> 1519860

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Coordinates	1519859.cif
External links	PubChem

Structure parameters

Formula	C7 H8 N4 O2
Calculated formula	C7 H8 N4 O2
SMILES	O=C1NC(=O)Cc2nn(c(N)c12)C
Title of publication	3-Amino-2-methyl-2,7-dihydro-pyrazolo[4,3-c]pyridine-4,6-dione
Authors of publication	McDonald, E.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	290
a	7.8088 ± 0.0004 Å
b	7.3343 ± 0.0002 Å
c	13.411 ± 0.0007 Å
α	90°
β	104.984 ± 0.002°
γ	90°
Cell volume	741.96 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519859.cif
176428	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.	1519859.cif
137188	2015-05-22	cif/ Adding structures of 1519859 via cif-deposit CGI script.	1519859.cif