Crystallography Open Database

Information card for entry 2237555

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Structure parameters

Chemical name	2-[3-Methoxy-5-(pyrimidin-2-yl)phenyl]pyrimidine
Formula	C15 H12 N4 O
Calculated formula	C15 H12 N4 O
SMILES	n1c(nccc1)c1cc(cc(OC)c1)c1ncccn1
Title of publication	2-[3-Methoxy-5-(pyrimidin-2-yl)phenyl]pyrimidine
Authors of publication	Hu, Jiena; Wu, Yang; Zhang, Dengqing; Li, Xianying; Jin, Wusong
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	o333
a	11.3779 ± 0.0008 Å
b	8.0954 ± 0.0006 Å
c	27.3371 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2518 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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