Crystallography Open Database

Information card for entry 1519902

1519901 << 1519902 >> 1519903

Preview

Coordinates	1519902.cif

Structure parameters

Chemical name	methyl 4-acetamidobenzoate
Formula	C10 H11 N O3
Calculated formula	C10 H11 N O3
SMILES	c1(ccc(cc1)C(=O)OC)NC(=O)C
Title of publication	Methyl 4-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	1395
a	17.5403 ± 0.0005 Å
b	13.763 ± 0.0003 Å
c	7.7717 ± 0.0002 Å
α	90°
β	101.876 ± 0.001°
γ	90°
Cell volume	1835.99 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	1519902.cif
137235	2015-05-22	cif/ Adding structures of 1519902 via cif-deposit CGI script.	1519902.cif