Crystallography Open Database

Information card for entry 1520231

1520230 << 1520231 >> 1520232

Preview

Coordinates	1520231.cif

Structure parameters

Chemical name	4-acetamidobenzoic acid
Formula	C9 H9 N O3
Calculated formula	C9 H9 N O3
SMILES	c1(ccc(cc1)C(=O)O)NC(=O)C
Title of publication	4-acetamidobenzoic acid
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	1390
a	5.0214 ± 0.0003 Å
b	6.8411 ± 0.0005 Å
c	12.2219 ± 0.001 Å
α	89.465 ± 0.004°
β	80.477 ± 0.004°
γ	79.234 ± 0.004°
Cell volume	406.67 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	1520231.cif
137850	2015-06-04	cif/ Adding structures of 1520231 via cif-deposit CGI script.	1520231.cif