Crystallography Open Database

Information card for entry 1519888

1519887 << 1519888 >> 1519889

Preview

Coordinates	1519888.cif
External links	PubChem

Structure parameters

Chemical name	N-(2-cyanophenyl)acetamide
Formula	C9 H8 N2 O
Calculated formula	C9 H8 N2 O
SMILES	c1(c(cccc1)C#N)NC(=O)C
Title of publication	N-(2-cyanophenyl)acetamide
Authors of publication	Coles, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	1365
a	3.8114 ± 0.0004 Å
b	11.336 ± 0.0014 Å
c	18.3264 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	791.81 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519888.cif
176428	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.	1519888.cif
137221	2015-05-22	cif/ Adding structures of 1519888 via cif-deposit CGI script.	1519888.cif