Crystallography Open Database

Information card for entry 4031288

Preview

Coordinates	4031288.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-Chloro-5-nitro-2-(1-piperidinyl)-pyrimidine
Formula	C9 H11 Cl N4 O2
Calculated formula	C9 H11 Cl N4 O2
SMILES	Clc1nc(ncc1N(=O)=O)N1CCCCC1
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	9.0358 ± 0.0018 Å
b	18.005 ± 0.004 Å
c	6.8441 ± 0.0014 Å
α	90°
β	110.52 ± 0.03°
γ	90°
Cell volume	1042.8 ± 0.4 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 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	0.0395
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.168
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4031288.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.	4031288.cif