Crystallography Open Database

Information card for entry 4509862

Preview

Coordinates	4509862.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	furosemide N,N-dimethylformamide solvate
Formula	C15 H18 Cl N3 O6 S
Calculated formula	C15 H18 Cl N3 O6 S
SMILES	Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(=O)O.O=CN(C)C
Title of publication	Furosemide Solvates: Can They Serve As Precursors to Different Polymorphs of Furosemide?
Authors of publication	Minkov, Vasily S.; Beloborodova, Alina A.; Drebushchak, Valeri A.; Boldyreva, Elena V.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	513
a	12.143 ± 0.0005 Å
b	12.405 ± 0.0004 Å
c	24.3562 ± 0.0011 Å
α	90°
β	99.52 ± 0.003°
γ	90°
Cell volume	3618.3 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0763
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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.	4509862.cif
104094	2014-03-10	cif/ Adding structures of 4509862 via cif-deposit CGI script.	4509862.cif