Crystallography Open Database

Information card for entry 4509860

Preview

Coordinates	4509860.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	furosemide 1,4-dioxane solvate
Formula	C16 H19 Cl N2 O7 S
Calculated formula	C16 H19 Cl N2 O7 S
SMILES	Clc1c(S(=O)(=O)N)cc(C(=O)O)c(NCc2occc2)c1.O1CCOCC1
Title of publication	Furosemide Solvates: Can They Serve As Precursors to Different Polymorphs of Furosemide?
Authors of publication	Minkov, Vasily S.; Beloborodova, Alina A.; Drebushchak, Valeri A.; Boldyreva, Elena V.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	513
a	7.9759 ± 0.0005 Å
b	10.6923 ± 0.0007 Å
c	10.9369 ± 0.0007 Å
α	86.247 ± 0.005°
β	79.053 ± 0.005°
γ	80.548 ± 0.005°
Cell volume	902.74 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179634 (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 4/50/98.	4509860.cif
104092	2014-03-10	cif/ Adding structures of 4509860 via cif-deposit CGI script.	4509860.cif