Crystallography Open Database

Information card for entry 7246191

Preview

Coordinates	7246191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 F N6 O5
Calculated formula	C18 H21 F N6 O5
SMILES	c1(c(nc([nH+]c1)N)N)Cc1cc(c(c(c1)OC)OC)OC.c1(=O)c(cnc([O-])[nH]1)F
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	8.5911 ± 0.0002 Å
b	8.6242 ± 0.0002 Å
c	13.5809 ± 0.0003 Å
α	105.737 ± 0.0006°
β	90.1053 ± 0.0006°
γ	93.157 ± 0.0006°
Cell volume	966.89 ± 0.04 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
281412 (current)	2023-03-04	cif/ Updating files of 7246190, 7246191, 7246192, 7246193 Original log message: Adding full bibliography for 7246190--7246193.cif.	7246191.cif
280543	2023-01-24	cif/ Adding structures of 7246190, 7246191, 7246192, 7246193 via cif-deposit CGI script.	7246191.cif