Crystallography Open Database

Information card for entry 4507569

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Structure parameters

Formula	C8 H11 N O6 S
Calculated formula	C8 H11 N O6 S
SMILES	C(=O)(c1c(cc(cc1)[NH3+])O)O.CS(=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	5.3525 ± 0.0005 Å
b	17.8159 ± 0.0012 Å
c	11.0537 ± 0.001 Å
α	90°
β	99.057 ± 0.008°
γ	90°
Cell volume	1040.93 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0707
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	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.	4507569.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.	4507569.cif
85574	2013-05-07	cif/ Adding structures of 4507569 via cif-deposit CGI script.	4507569.cif