Crystallography Open Database

Information card for entry 1542330

Preview

Coordinates	1542330.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-pyridyl-coumarin
Formula	C15 H9 N O3
Calculated formula	C15 H9 N O3
SMILES	o1c2c(cc(C(=O)c3ccncc3)c1=O)cccc2
Title of publication	Crystal structure of 4-isonicotinoyl coumarin
Authors of publication	Koleva, B. B.; Nikolova, R.; Zareva, S.; Kolev, T.; Mayer-Figge, H.; Sheldrick, W. S.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2010
Journal volume	26
Pages of publication	27 - 28
a	7.8507 ± 0.0016 Å
b	16.361 ± 0.003 Å
c	9.826 ± 0.002 Å
α	90°
β	107.13 ± 0.03°
γ	90°
Cell volume	1206.1 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
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	0.1364
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1542330.cif
175160	2016-01-27	cif/1/54/ (antanas@kurmis) Updating publication title for entry 1542330.	1542330.cif
175159	2016-01-27	cif/ Adding structures of 1542330 via cif-deposit CGI script.	1542330.cif