Crystallography Open Database

Information card for entry 2014408

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Structure parameters

Common name	Trimethoprim picolinate
Chemical name	5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-d-aminopyrimidin-1-ium pyridine-2-carboxylate
Formula	C20 H23 N5 O5
Calculated formula	C20 H23 N5 O5
SMILES	O(c1c(OC)c(OC)cc(Cc2c(nc([nH+]c2)N)N)c1)C.O=C([O-])c1ncccc1
Title of publication	Hydrogen-bonding patterns in trimethoprim picolinate and 2-amino-4,6-dimethylpyrimidinium picolinate hemihydrate
Authors of publication	Madhukar Hemamalini; Packianathan Thomas Muthiah; Daniel E. Lynch
Journal of publication	Acta Crystallographica Section C
Year of publication	2006
Journal volume	62
Journal issue	2
Pages of publication	o107 - o110
a	9.0642 ± 0.0003 Å
b	10.273 ± 0.0003 Å
c	12.1188 ± 0.0004 Å
α	108.051 ± 0.017°
β	98.741 ± 0.002°
γ	107.517 ± 0.002°
Cell volume	985.03 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0613
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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