Crystallography Open Database

Information card for entry 4507572

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Structure parameters

Formula	C14 H16 N2 O10 S
Calculated formula	C14 H16 N2 O10 S
SMILES	C(=O)(c1c(cc(cc1)[NH3+])O)O.C(=O)(c1c(cc(cc1)[NH3+])O)O.[O-]S(=O)(=O)[O-]
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	15.794 ± 0.0016 Å
b	19.897 ± 0.002 Å
c	5.5179 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1734 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	32
Hermann-Mauguin space group symbol	P b a 2
Hall space group symbol	P 2 -2ab
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507572.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4507572.cif
179611	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.	4507572.cif
85577	2013-05-07	cif/ Adding structures of 4507572 via cif-deposit CGI script.	4507572.cif