Crystallography Open Database

Information card for entry 7112574

Preview

Coordinates	7112574.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin- 1-yl)pyrimidin-5-y
Chemical name	4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
Formula	C21 H23 N8 O2
Calculated formula	C21 H23 N8 O2
Title of publication	Oxadiazole isomers: all bioisosteres are not created equal
Authors of publication	Goldberg, Kristin; Groombridge, Sam; Hudson, Julian; Leach, Andrew G.; MacFaul, Philip A.; Pickup, Adrian; Poultney, Ruth; Scott, James S.; Svensson, Per H.; Sweeney, Joseph
Journal of publication	MedChemComm
Year of publication	2012
Journal volume	3
Journal issue	5
Pages of publication	600
a	9.1873 ± 0.0003 Å
b	10.2806 ± 0.0002 Å
c	11.8644 ± 0.0003 Å
α	94.876 ± 0.001°
β	103.767 ± 0.002°
γ	102.245 ± 0.001°
Cell volume	1052.76 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.1846
Goodness-of-fit parameter for all reflections included in the refinement	1.215
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180239 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112574.cif
111090	2014-04-20	cif/ Adding structures of 7112574, 7112575 via cif-deposit CGI script.	7112574.cif