Crystallography Open Database

Information card for entry 7216420

Preview

Coordinates	7216420.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Furosemide sodium salt trihydrate
Formula	C12 H16 Cl N2 Na O8 S
Calculated formula	C12 H16 Cl N2 Na O8 S
SMILES	S(=O)(=O)(c1cc(C(=O)[O-])c(NCc2occc2)cc1Cl)N.[Na+].O.O.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	20.9184 ± 0.001 Å
b	10.4771 ± 0.0006 Å
c	7.8468 ± 0.0004 Å
α	90°
β	95.79 ± 0.004°
γ	90°
Cell volume	1710.96 ± 0.16 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	0.0922
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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.	7216420.cif
116043	2014-06-06	cif/ Adding structures of 7216420, 7216421 via cif-deposit CGI script.	7216420.cif