Crystallography Open Database

Information card for entry 4509915

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Structure parameters

Formula	C19 H18 Cl N3 O7 S
Calculated formula	C19 H18 Cl N3 O7 S
SMILES	Clc1cc(NCc2occc2)c(C(=O)O)cc1S(=O)(=O)N.O=C(O)c1ccc(N)cc1
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	26.823 ± 0.005 Å
b	4.7607 ± 0.001 Å
c	18.427 ± 0.004 Å
α	90°
β	122.37 ± 0.03°
γ	90°
Cell volume	1987.4 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 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	0.0592
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for all reflections	0.1274
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	0.9886
Diffraction radiation wavelength	0.6889 Å
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.	4509915.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.	4509915.cif
104128	2014-03-10	cif/ Adding structures of 4509915 via cif-deposit CGI script.	4509915.cif