Crystallography Open Database

Information card for entry 4507573

Preview

Coordinates	4507573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 N O3
Calculated formula	C7 H7 N O3
SMILES	[O-]C(=O)c1cc(ccc1O)[NH3+]
Title of publication	4-Aminosalicylic Acid Adducts
Authors of publication	Cherukuvada, Suryanarayan; Bolla, Geetha; Sikligar, Kanishka; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1551
a	3.7161 ± 0.0004 Å
b	7.3629 ± 0.0009 Å
c	23.307 ± 0.003 Å
α	90°
β	91.889 ± 0.002°
γ	90°
Cell volume	637.36 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
179611 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75.	4507573.cif
85578	2013-05-07	cif/ Adding structures of 4507573 via cif-deposit CGI script.	4507573.cif