Crystallography Open Database

Information card for entry 7246783

Preview

Coordinates	7246783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N4 O7
Calculated formula	C21 H24 N4 O7
SMILES	O(C)c1c(OC)c(OC)cc(c1)Cc1c(N)nc([nH+]c1)N.Oc1cc(c(O)cc1)C(=O)[O-]
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	7.0172 ± 0.0003 Å
b	28.2186 ± 0.0013 Å
c	10.7877 ± 0.0005 Å
α	90°
β	103.469 ± 0.005°
γ	90°
Cell volume	2077.38 ± 0.17 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1104
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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