Crystallography Open Database

Information card for entry 2012876

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Structure parameters

Common name	Trimethorprim formate
Chemical name	2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium formate
Formula	C15 H20 N4 O5
Calculated formula	C15 H20 N4 O5
SMILES	O(c1cc(cc(OC)c1OC)Cc1c(nc([nH+]c1)N)N)C.[O-]C=O
Title of publication	A pseudo-quadruple hydrogen-bonding motif consisting of six N—H···O hydrogen bonds in trimethoprim formate
Authors of publication	Umadevi, Balakrishnan; Prabakaran, Ponraj; Muthiah, Packianathan Thomas
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	8
Pages of publication	o510 - o512
a	17.555 ± 0.002 Å
b	11.708 ± 0.002 Å
c	16.696 ± 0.008 Å
α	90°
β	92.43 ± 0.03°
γ	90°
Cell volume	3428.5 ± 1.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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