Crystallography Open Database

Information card for entry 4507570

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Structure parameters

Formula	C13 H15 N3 O5
Calculated formula	C13 H15 N3 O5
SMILES	C(=O)(c1c(cc(cc1)N)O)O.C(=O)(c1cnccc1)N.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	6.75 ± 0.002 Å
b	7.06 ± 0.002 Å
c	14.809 ± 0.004 Å
α	95.977 ± 0.004°
β	97.899 ± 0.005°
γ	104.722 ± 0.004°
Cell volume	668.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
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.	4507570.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.	4507570.cif
85575	2013-05-07	cif/ Adding structures of 4507570 via cif-deposit CGI script.	4507570.cif