Crystallography Open Database

Information card for entry 2238645

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Structure parameters

Chemical name	3-(4-Hydroxyphenyl)-1,5-bis(pyridin-2-yl)pentane-1,5-dione
Formula	C21 H18 N2 O3
Calculated formula	C21 H18 N2 O3
SMILES	Oc1ccc(cc1)C(CC(=O)c1ccccn1)CC(=O)c1ccccn1
Title of publication	3-(4-Hydroxyphenyl)-1,5-bis(pyridin-2-yl)pentane-1,5-dione
Authors of publication	Pan, Lixia; Shi, Huaduan; Ma, Zhen
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1580
a	8.4392 ± 0.0006 Å
b	10.6683 ± 0.0007 Å
c	11.0755 ± 0.0008 Å
α	100.623 ± 0.006°
β	103.867 ± 0.006°
γ	110.55 ± 0.006°
Cell volume	866.05 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.062
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238645.cif
176798	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.	2238645.cif
89591	2013-11-06	cif/ Adding structures of 2238645 via cif-deposit CGI script.	2238645.cif