Crystallography Open Database

Information card for entry 4512813

Preview

Coordinates	4512813.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Trimethoprim
Chemical name	5-(3, 4, 5-Trimethoxybenzyl)-2, 4-pyrimidinediamine
Formula	C14 H18 N4 O3
Calculated formula	C14 H18 N4 O3
SMILES	O(c1c(OC)cc(Cc2cnc(nc2N)N)cc1OC)C
Title of publication	Tetramorphs of the Antibiotic Drug Trimethoprim: Characterization and Stability
Authors of publication	Maddileti, D.; Swapna, Battini; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	4
Pages of publication	1745
a	7.9202 ± 0.0008 Å
b	10.4378 ± 0.0011 Å
c	10.5434 ± 0.0011 Å
α	106.871 ± 0.001°
β	101.686 ± 0.002°
γ	111.823 ± 0.001°
Cell volume	725.51 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0388
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
179676 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28.	4512813.cif
134728	2015-04-04	cif/ Updating files of 4512813, 4512814 Original log message: Adding full bibliography for 4512813--4512814.cif.	4512813.cif
132670	2015-03-04	cif/ Adding structures of 4512813 via cif-deposit CGI script.	4512813.cif