N-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine
The title compound, C26H23F3N4O, crystallizes with two symmetry-independent molecules in the asymmetric unit, denoted A and B, which differ mainly in the rotation of the methoxyphenyl ring. The –CF3 group of molecule B is disordered by rotation, with the F atoms split over two sets of site...
Main Authors: | , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
International Union of Crystallography
2013-12-01
|
Series: | Acta Crystallographica Section E |
Online Access: | http://scripts.iucr.org/cgi-bin/paper?S160053681303170X |
id |
doaj-644f2b246d744fd4ba84cc47dd3d493a |
---|---|
record_format |
Article |
spelling |
doaj-644f2b246d744fd4ba84cc47dd3d493a2020-11-24T21:25:10ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682013-12-016912o1831o183210.1107/S160053681303170XN-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amineTadeusz LisIwona BryndalJanusz PlutaJerzy CieplikThe title compound, C26H23F3N4O, crystallizes with two symmetry-independent molecules in the asymmetric unit, denoted A and B, which differ mainly in the rotation of the methoxyphenyl ring. The –CF3 group of molecule B is disordered by rotation, with the F atoms split over two sets of sites; the occupancy factor for the major component is 0.853 (4). The dihedral angles between the pyrimidine ring and the attached phenyl, methoxyphenyl and trifluoromethylphenyl rings are 8.1 (2), 37.5 (2) and 70.7 (2)°, respectively, in molecule A, and 9.3 (2), 5.3 (2) and 79.7 (2)° in molecule B. An intramolecular N—H...N hydrogen bond occurs in each molecule. In the crystal, two crystallographically independent molecules associate into a dimer via a pair of N—H...N hydrogen bonds, with a resulting R22(12) ring motif and π–π stacking interactions [centroid–centroid distance = 3.517 (4) Å] between the pyrimidine rings. For the A molecules, there are intermolecular C—H...O hydrogen bonds between an aryl C atom of methoxyphenyl ring and a methoxy O atom of an adjacent molecule. A similar interaction is lacking in the B molecules.http://scripts.iucr.org/cgi-bin/paper?S160053681303170X |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Tadeusz Lis Iwona Bryndal Janusz Pluta Jerzy Cieplik |
spellingShingle |
Tadeusz Lis Iwona Bryndal Janusz Pluta Jerzy Cieplik N-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine Acta Crystallographica Section E |
author_facet |
Tadeusz Lis Iwona Bryndal Janusz Pluta Jerzy Cieplik |
author_sort |
Tadeusz Lis |
title |
N-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine |
title_short |
N-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine |
title_full |
N-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine |
title_fullStr |
N-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine |
title_full_unstemmed |
N-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine |
title_sort |
n-(4-methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine |
publisher |
International Union of Crystallography |
series |
Acta Crystallographica Section E |
issn |
1600-5368 |
publishDate |
2013-12-01 |
description |
The title compound, C26H23F3N4O, crystallizes with two symmetry-independent molecules in the asymmetric unit, denoted A and B, which differ mainly in the rotation of the methoxyphenyl ring. The –CF3 group of molecule B is disordered by rotation, with the F atoms split over two sets of sites; the occupancy factor for the major component is 0.853 (4). The dihedral angles between the pyrimidine ring and the attached phenyl, methoxyphenyl and trifluoromethylphenyl rings are 8.1 (2), 37.5 (2) and 70.7 (2)°, respectively, in molecule A, and 9.3 (2), 5.3 (2) and 79.7 (2)° in molecule B. An intramolecular N—H...N hydrogen bond occurs in each molecule. In the crystal, two crystallographically independent molecules associate into a dimer via a pair of N—H...N hydrogen bonds, with a resulting R22(12) ring motif and π–π stacking interactions [centroid–centroid distance = 3.517 (4) Å] between the pyrimidine rings. For the A molecules, there are intermolecular C—H...O hydrogen bonds between an aryl C atom of methoxyphenyl ring and a methoxy O atom of an adjacent molecule. A similar interaction is lacking in the B molecules. |
url |
http://scripts.iucr.org/cgi-bin/paper?S160053681303170X |
work_keys_str_mv |
AT tadeuszlis n4methoxyphenyl6methyl2phenyl54trifluoromethylanilinomethylpyrimidin4amine AT iwonabryndal n4methoxyphenyl6methyl2phenyl54trifluoromethylanilinomethylpyrimidin4amine AT januszpluta n4methoxyphenyl6methyl2phenyl54trifluoromethylanilinomethylpyrimidin4amine AT jerzycieplik n4methoxyphenyl6methyl2phenyl54trifluoromethylanilinomethylpyrimidin4amine |
_version_ |
1725984348573794304 |