Crystallography Open Database

Information card for entry 4509913

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Structure parameters

Formula	C18 H17 Cl N4 O6 S
Calculated formula	C18 H17 Cl N4 O6 S
SMILES	Clc1c(S(=O)(=O)N)cc(C(=O)O)c(c1)NCc1occc1.O=C(N)c1ccncc1
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	12.8613 ± 0.0015 Å
b	5.3305 ± 0.0006 Å
c	29.105 ± 0.003 Å
α	90°
β	100.016 ± 0.002°
γ	90°
Cell volume	1964.9 ± 0.4 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	0.0553
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for all reflections	0.0814
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	0.9191
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509913.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509913.cif
104126	2014-03-10	cif/ Adding structures of 4509913 via cif-deposit CGI script.	4509913.cif