Crystallography Open Database

Information card for entry 7053561

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Structure parameters

Common name	(Z)-2-(phenylamino)-2-(phenylimino)-N-(pyridin-2-yl)ethanamide
Chemical name	(Z)-2-(phenylamino)-2-(phenylimino)-N-(pyridin-2-yl)ethanamide
Formula	C19 H16 N4 O
Calculated formula	C19 H16 N4 O
SMILES	N(C(=N\c1ccccc1)/C(=O)Nc1ncccc1)c1ccccc1
Title of publication	Mechanisms of reactions conducted on α-amido-α-aminonitrones, determined based on the structures of their crystalline products and DFT calculations
Authors of publication	Trzewik, Bartosz; Seidler, Tomasz; Brocławik, Ewa; Stadnicka, Katarzyna
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	10
Pages of publication	2220
a	26.1851 ± 0.0008 Å
b	9.1055 ± 0.0003 Å
c	13.7491 ± 0.0006 Å
α	90°
β	98.881 ± 0.001°
γ	90°
Cell volume	3238.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1145
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	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053561.cif
180089	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35.	7053561.cif
93719	2014-01-13	cif/ Adding structures of 7053560, 7053561, 7053562, 7053563 via cif-deposit CGI script.	7053561.cif