Crystallography Open Database

Information card for entry 2200671

2200670 << 2200671 >> 2200672

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Coordinates	2200671.cif
Original IUCr paper	HTML

Structure parameters

Common name	trimethoprim glutarate
Chemical name	2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium glutarate
Formula	C19 H26 N4 O7
Calculated formula	C19 H26 N4 O7
SMILES	O(c1cc(Cc2c(nc([nH+]c2)N)N)cc(OC)c1OC)C.[O-]C(=O)CCCC(=O)O
Title of publication	N—H···O and O—H···O hydrogen bonds in crystal engineering: trimethoprim hydrogen glutarate
Authors of publication	Justin Robert, Jebamony; Baskar Raj, Savarimuthu; Thomas Muthiah, Packianathan
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	12
Pages of publication	o1206 - o1208
a	12.017 ± 0.002 Å
b	10.09 ± 0.003 Å
c	8.804 ± 0.004 Å
α	84.43 ± 0.003°
β	94.9 ± 0.003°
γ	104.59 ± 0.003°
Cell volume	1026.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	290 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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