Crystallography Open Database

Information card for entry 7228349

Preview

Coordinates	7228349.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7-(4-Chlorophenyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidine
Formula	C13 H9 Cl I N3
Calculated formula	C13 H9 Cl I N3
SMILES	Ic1c2n(nc1C)c(c1ccc(Cl)cc1)ccn2
Title of publication	Simple access toward 3-halo- and 3-nitro-pyrazolo[1,5-a]pyrimidines through a one-pot sequence
Authors of publication	Castillo, Juan-Carlos; Rosero, Hernán-Alejandro; Portilla, Jaime
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	45
Pages of publication	28483
a	8.1315 ± 0.0006 Å
b	12.4851 ± 0.0008 Å
c	14.5014 ± 0.0007 Å
α	105.748 ± 0.005°
β	105.605 ± 0.006°
γ	99.832 ± 0.006°
Cell volume	1316.7 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0589
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
197130 (current)	2017-06-01	cif/ Adding structures of 7228349, 7228350 via cif-deposit CGI script.	7228349.cif