Crystallography Open Database

Information card for entry 4031289

Preview

Coordinates	4031289.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-Chloro-N-(4-chlorobutyl)-N-methyl-5-nitro-2-pyrimidinamine
Formula	C9 H12 Cl2 N4 O2
Calculated formula	C9 H12 Cl2 N4 O2
SMILES	Clc1nc(ncc1N(=O)=O)N(CCCCCl)C
Title of publication	Regioselective Control of the SNAr Amination of 5-Substituted-2,4-Dichloropyrimidines Using Tertiary Amine Nucleophiles.
Authors of publication	Lee, Mijoon; Rucil, Tomas; Hesek, Dusan; Oliver, Allen G.; Fisher, Jed F.; Mobashery, Shahriar
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7757 - 7763
a	4.5744 ± 0.0001 Å
b	9.2398 ± 0.0003 Å
c	28.2011 ± 0.0008 Å
α	90°
β	92.171 ± 0.002°
γ	90°
Cell volume	1191.11 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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
154687 (current)	2015-09-06	cif/ Updating files of 4031286, 4031287, 4031288, 4031289, 4031290, 4031291, 4031292, 4031293, 4031294, 4031295, 4031296, 4031297, 4031298, 4031299 Original log message: Adding full bibliography for 4031286--4031299.cif.	4031289.cif
152262	2015-07-18	cif/ Adding structures of 4031286, 4031287, 4031288, 4031289, 4031290, 4031291, 4031292, 4031293, 4031294, 4031295, 4031296, 4031297, 4031298, 4031299 via cif-deposit CGI script.	4031289.cif