Crystallography Open Database

Information card for entry 4509914

Preview

Coordinates	4509914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl N4 O6 S
Calculated formula	C18 H17 Cl N4 O6 S
SMILES	Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(=O)O.O=C(N)c1cnccc1
Title of publication	Furosemide Cocrystals: Structures, Hydrogen Bonding, and Implications for Properties
Authors of publication	Harriss, Bethany I.; Vella-Zarb, Liana; Wilson, Claire; Evans, Ivana Radosavljevic
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	783
a	4.8206 ± 0.0003 Å
b	20.6135 ± 0.0014 Å
c	19.1406 ± 0.0012 Å
α	90°
β	93.291 ± 0.002°
γ	90°
Cell volume	1898.9 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for all reflections	0.0908
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	0.9293
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509914.cif
104127	2014-03-10	cif/ Adding structures of 4509914 via cif-deposit CGI script.	4509914.cif