Crystallography Open Database

Information card for entry 1520160

1520159 << 1520160 >> 1520161

Preview

Coordinates	1520160.cif
External links	PubChem

Structure parameters

Chemical name	Ethyl 3-acetamidobenzoate
Formula	C11 H13 N O3
Calculated formula	C11 H13 N O3
SMILES	c1(cc(ccc1)C(=O)OCC)NC(=O)C
Title of publication	Ethyl-3-acetamidobenzoate
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	1374
a	5.7366 ± 0.0002 Å
b	8.5492 ± 0.0005 Å
c	10.6373 ± 0.0006 Å
α	93.974 ± 0.002°
β	99.351 ± 0.003°
γ	95.314 ± 0.003°
Cell volume	510.65 ± 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	0.0579
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1520160.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.	1520160.cif
137606	2015-06-01	cif/ Adding structures of 1520160 via cif-deposit CGI script.	1520160.cif