Crystallography Open Database

Information card for entry 1520248

1520247 << 1520248 >> 1520249

Preview

Coordinates	1520248.cif
External links	PubChem

Structure parameters

Chemical name	N-(3-nitrophenyl)acetamide
Formula	C8 H8 N2 O3
Calculated formula	C8 H8 N2 O3
SMILES	c1(cccc(c1)N(=O)=O)NC(=O)C
Title of publication	N-(3-Nitrophenyl)acetamide
Authors of publication	Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	541
a	9.7285 ± 0.0005 Å
b	13.3392 ± 0.0007 Å
c	12.9849 ± 0.0005 Å
α	90°
β	103.791 ± 0.003°
γ	90°
Cell volume	1636.48 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520248.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.	1520248.cif
137867	2015-06-04	cif/ Adding structures of 1520248 via cif-deposit CGI script.	1520248.cif