Crystallography Open Database

Information card for entry 4507567

Preview

Coordinates	4507567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N4 O4
Calculated formula	C11 H12 N4 O4
SMILES	C(=O)(c1c(cc(cc1)N)O)[O-].c1(=O)[nH]ccc([nH+]1)N
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	12.6069 ± 0.0017 Å
b	13.6925 ± 0.0018 Å
c	14.595 ± 0.002 Å
α	90°
β	110.973 ± 0.003°
γ	90°
Cell volume	2352.5 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1303
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.1405
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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.	4507567.cif
85572	2013-05-07	cif/ Adding structures of 4507567 via cif-deposit CGI script.	4507567.cif