Crystallography Open Database

Information card for entry 7216421

Preview

Coordinates	7216421.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Furosemide potassuium salt monohydrate
Formula	C12 H12 Cl K N2 O6 S
Calculated formula	C12 H12 Cl K N2 O6 S
SMILES	Clc1c(S(=O)(=O)N)cc(c(NCc2occc2)c1)C(=O)[O-].[K+].O
Title of publication	High solubility crystalline hydrates of Na and K furosemide salts
Authors of publication	Rao Khandavilli, U. B.; Gangavaram, Swarupa; Rajesh Goud, N.; Cherukuvada, Suryanarayan; Raghavender, S.; Nangia, Ashwini; Manjunatha, Sulur G.; Nambiar, Sudhir; Pal, Sharmistha
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4842
a	18.8967 ± 0.001 Å
b	11.1734 ± 0.0006 Å
c	7.3056 ± 0.0004 Å
α	90°
β	91.346 ± 0.005°
γ	90°
Cell volume	1542.08 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.091
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.2237
Weighted residual factors for all reflections included in the refinement	0.2326
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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
180495 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64.	7216421.cif
116043	2014-06-06	cif/ Adding structures of 7216420, 7216421 via cif-deposit CGI script.	7216421.cif