Crystallography Open Database

Information card for entry 7207652

7207651 << 7207652 >> 7207653

Preview

Coordinates	7207652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 K N2 O8 S
Calculated formula	C17 H25 K N2 O8 S
SMILES	[K+].O=S(=O)(N)c1cc(C(=O)[O-])cc(c1Oc1ccccc1)NCCCC.O.O.O
Title of publication	Sodium and potassium salts of bumetanide trihydrate: Impact of counterion on structure, aqueous solubility and dehydration kinetics
Authors of publication	Ong, Winston; Cheung, Eugene Y.; Schultz, Karen A.; Smith, Cartney; Bourassa, James; Hickey, Magali B.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	2428
a	45.797 ± 0.002 Å
b	5.4342 ± 0.0003 Å
c	17.5936 ± 0.0009 Å
α	90°
β	102.16 ± 0.003°
γ	90°
Cell volume	4280.3 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections	0.0788
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.0355
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7207652.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207652.cif
52058	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207652 via cif-deposit CGI script.	7207652.cif