Crystallography Open Database

Information card for entry 1519791

1519790 << 1519791 >> 1519792

Preview

Coordinates	1519791.cif

Structure parameters

Formula	C7 H10 N4 O3
Calculated formula	C7 H10 N4 O3
SMILES	C1(=O)c2c(CC(=O)N1)nn(c2N)C.O
Title of publication	3-Amino-2-methyl-2,7-dihydro-pyrazolo[4,3-c]pyridine-4,6-dione hydrate
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	353
a	8.5795 ± 0.0003 Å
b	8.5965 ± 0.0002 Å
c	11.4708 ± 0.0003 Å
α	90°
β	98.957 ± 0.002°
γ	90°
Cell volume	835.7 ± 0.04 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	0.0423
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1519791.cif
137060	2015-05-20	cif/ Adding structures of 1519791 via cif-deposit CGI script.	1519791.cif