Crystallography Open Database

Information card for entry 2238686

Preview

Coordinates	2238686.cif
Original IUCr paper	HTML

Structure parameters

Common name	2-(Benzylcarbamoyl)nicotinic acid
Chemical name	2-(Benzylcarbamoyl)pyridine-3-carboxylic acid
Formula	C14 H12 N2 O3
Calculated formula	C14 H12 N2 O3
SMILES	OC(=O)c1cccnc1C(=O)NCc1ccccc1
Title of publication	2-(Benzylcarbamoyl)nicotinic acid
Authors of publication	Mao, Yan-Cao; Wu, Hao; Shan, Jin-Jun; Yan, Ke
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1520
a	13.024 ± 0.003 Å
b	8.411 ± 0.0017 Å
c	23.143 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2535.2 ± 1 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	0.1133
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
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.	2238686.cif
89645	2013-11-06	cif/ Adding structures of 2238686 via cif-deposit CGI script.	2238686.cif