Crystallography Open Database

Information card for entry 7244991

Preview

Coordinates	7244991.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TORASEMIDE FUMARATE (1:1) SALT
Formula	C20 H24 N4 O7 S
Calculated formula	C20 H24 N4 O7 S
SMILES	c1[nH+]cc(S(=O)(=O)NC(=O)NC(C)C)c(c1)Nc1cccc(c1)C.OC(=O)/C=C/C(=O)[O-]
Title of publication	Crystalline salts of a diuretic drug torasemide with improved solubility and dissolution properties
Authors of publication	Garg, Monika; Singh, Mayank K.; Koli, Saylee Manohar; Sreedhar, Bojja; Ramakrishna, Sistla; Nanubolu, Jagadeesh Babu
Journal of publication	CrystEngComm
Year of publication	2022
a	12.3437 ± 0.0015 Å
b	8.2271 ± 0.001 Å
c	22.439 ± 0.003 Å
α	90°
β	102.322 ± 0.002°
γ	90°
Cell volume	2226.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0555
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
275671 (current)	2022-05-28	cif/ Adding structures of 7244991, 7244992, 7244993 via cif-deposit CGI script.	7244991.cif