Crystallography Open Database

Information card for entry 1549234

Preview

Coordinates	1549234.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Triamterene, nicotinic acid and DMSO
Chemical name	Triamterenium nicotinate, Triamterene and DMSO solvate
Formula	C34 H39 N15 O4 S2
Calculated formula	C34 H39 N15 O4 S2
SMILES	[nH+]1c(N)nc(N)c2nc(c(N)nc12)c1ccccc1.n1c(N)nc(N)c2nc(c(N)nc12)c1ccccc1.C(=O)([O-])c1cccnc1.S(=O)(C)C.S(=O)(C)C
Title of publication	Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules
Authors of publication	Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William
Journal of publication	IUCrJ
Year of publication	2018
Journal volume	5
Journal issue	3
a	14.8461 ± 0.0002 Å
b	12.3081 ± 0.0003 Å
c	21.285 ± 0.0005 Å
α	90°
β	105.176 ± 0.001°
γ	90°
Cell volume	3753.71 ± 0.14 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0925
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	0.897
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
207260 (current)	2018-04-07	cif/ Adding structures of 1549229, 1549230, 1549231, 1549232, 1549233, 1549234, 1549235 via cif-deposit CGI script.	1549234.cif