Crystallography Open Database

Information card for entry 7246785

Preview

Coordinates	7246785.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TMP-GA-2MeOH
Formula	C23 H32 N4 O10
Calculated formula	C23 H32 N4 O10
SMILES	O(C)c1c(OC)cc(cc1OC)Cc1c[nH+]c(N)nc1N.[O-]C(=O)c1cc(O)c(O)c(O)c1.OC.OC
Title of publication	Enhancing the dissolution and bacteriostatic activity of trimethoprim through salt formation
Authors of publication	Hu, Xingchen; Xiao, Yuntian; Qi, Luguang; Bai, Yunhe; Sun, Ying; Ye, Yang; Xie, Chuang
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	23
Pages of publication	3445 - 3459
a	11.2636 ± 0.001 Å
b	20.7045 ± 0.0013 Å
c	12.0759 ± 0.0011 Å
α	90°
β	117.535 ± 0.011°
γ	90°
Cell volume	2497.2 ± 0.4 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	4
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	0.0862
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
284924 (current)	2023-07-05	cif/ Updating files of 7246781, 7246782, 7246783, 7246784, 7246785 Original log message: Adding full bibliography for 7246781--7246785.cif.	7246785.cif
283733	2023-05-13	cif/ Adding structures of 7246781, 7246782, 7246783, 7246784, 7246785 via cif-deposit CGI script.	7246785.cif