Crystallography Open Database

Information card for entry 1520240

1520239 << 1520240 >> 1520241

Preview

Coordinates	1520240.cif
External links	PubChem

Structure parameters

Chemical name	4-(acetylamino)benzoic 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-(acetylamino)benzoic acid
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	545
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	0.0999
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	1520240.cif
137859	2015-06-04	cif/ Adding structures of 1520240 via cif-deposit CGI script.	1520240.cif