Crystallography Open Database

Information card for entry 1544817

Preview

Structure parameters

Chemical name	2-Methyl-3-(3-methylisoxazol-5-yl)-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-1-ium chloride
Formula	C13 H12 Cl N3 O2
Calculated formula	C13 H12 Cl N3 O2
SMILES	[Cl-].O=C1[n+]2ccccc2NC(=C1c1cc(no1)C)C
Title of publication	2-Methyl-3-(3-methylisoxazol-5-yl)-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-1-ium chloride
Authors of publication	Lahmidi, Sanae; El Ouasif, Latifa; Jilalat, Alae Eddine; Al-Garadi, Wedad; Essassi, El Mokhtar; Mague, Joel T.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	12
Pages of publication	x161978
a	6.2796 ± 0.0012 Å
b	9.6912 ± 0.0018 Å
c	21.152 ± 0.004 Å
α	90°
β	95.294 ± 0.003°
γ	90°
Cell volume	1281.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0911
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1763
Weighted residual factors for all reflections included in the refinement	0.1921
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
189280 (current)	2016-12-21	cif/ hkl/ Adding structures of 1544817 via cif-deposit CGI script.	1544817.cif 1544817.hkl