Crystallography Open Database

Information card for entry 1519796

1519795 << 1519796 >> 1519797

Preview

Coordinates	1519796.cif

Structure parameters

Formula	C14 H14 N4 O3 S
Calculated formula	C14 H14 N4 O3 S
SMILES	c1(c2c(cc(C)[nH]c2=O)nn1S(=O)(=O)c1ccc(cc1)C)N
Title of publication	3-Amino-6-methyl-2-(toluene-4-sulfonyl)-2,5-dihydro-pyrazolo[4,3-c]pyridin- 4-one
Authors of publication	Collins, Ian; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	439
a	6.6318 ± 0.0003 Å
b	9.4254 ± 0.0004 Å
c	12.0872 ± 0.0004 Å
α	112.574 ± 0.002°
β	90.804 ± 0.002°
γ	96.144 ± 0.002°
Cell volume	692.39 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	1519796.cif
137065	2015-05-20	cif/ Adding structures of 1519796 via cif-deposit CGI script.	1519796.cif