Crystallography Open Database

Information card for entry 2238167

Preview

Coordinates	2238167.cif
Original IUCr paper	HTML

Structure parameters

Common name	piribedil
Chemical name	2-{4-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine
Formula	C16 H18 N4 O2
Calculated formula	C16 H18 N4 O2
SMILES	c1cnc(nc1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
Title of publication	2-{4-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine
Authors of publication	Wu, Chunli; Li, Jieming; Wei, Huijie; Hang, Ye; Jiang, Yueming
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	o1140
a	21.3085 ± 0.0006 Å
b	18.6249 ± 0.0004 Å
c	7.48851 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	2971.96 ± 0.13 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238167.cif
87414	2013-08-27	cif/ Adding structures of 2238167 via cif-deposit CGI script.	2238167.cif