Crystallography Open Database

Information card for entry 7246193

Preview

Coordinates	7246193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 N6 O6
Calculated formula	C19 H26 N6 O6
SMILES	c1(c(nc(nc1)N)N)Cc1cc(c(c(c1)OC)OC)OC.C1(=CNC(=O)NC1=O)C.O
Title of publication	Novel salts and cocrystals of the antifolate drug trimethoprim and their role in the enhancement of solubility and dissolution
Authors of publication	Surampudi, Anuja Venkata Sai Durga; Ramakrishna, Sistla; Pallavi, Alegete; Balasubramanian, Sridhar
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	8
Pages of publication	1220 - 1231
a	11.2418 ± 0.0011 Å
b	16.0951 ± 0.0015 Å
c	24.413 ± 0.003 Å
α	90°
β	99.814 ± 0.003°
γ	90°
Cell volume	4352.6 ± 0.8 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
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	0.095
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
295862 (current)	2024-11-09	cif/7: Fixing Z values and formulae	7246193.cif
281412	2023-03-04	cif/ Updating files of 7246190, 7246191, 7246192, 7246193 Original log message: Adding full bibliography for 7246190--7246193.cif.	7246193.cif
280543	2023-01-24	cif/ Adding structures of 7246190, 7246191, 7246192, 7246193 via cif-deposit CGI script.	7246193.cif