Crystallography Open Database

Information card for entry 2238594

Preview

Coordinates	2238594.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3<i>H</i>-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-8-ium bromide ethanol monosolvate
Formula	C22 H28 Br N5 O2
Calculated formula	C22 H28 Br N5 O2
SMILES	[Br-].O=C(Cn1c2[n+](nc1N)[C@H](C[C@H](N2)C)c1ccccc1)c1ccccc1.OCC.[Br-].O=C(Cn1c2[n+](nc1N)[C@@H](C[C@@H](N2)C)c1ccccc1)c1ccccc1.OCC
Title of publication	2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3<i>H</i>-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-8-ium bromide ethanol monosolvate
Authors of publication	Chernyshev, Victor M.; Pyatakov, Dmitriy A.; Suponitsky, Kyrill Yu.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1586 - o1587
a	10.7471 ± 0.0013 Å
b	13.3261 ± 0.0016 Å
c	15.5792 ± 0.0019 Å
α	90°
β	95.735 ± 0.002°
γ	90°
Cell volume	2220 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238594.cif
89527	2013-11-06	cif/ Adding structures of 2238594 via cif-deposit CGI script.	2238594.cif