Unknown

Dataset Information

0

2-(3-{(3R,4R)-4-Methyl-3-[meth-yl(7H-pyrrolo-[2,3-d]pyrimidin-4-yl)amino]-piperidin-1-yl}oxetan-3-yl)aceto-nitrile monohydrate.


ABSTRACT: In the title compound, C18H24N6O·H2O, the piperidine ring adopts a chair conformation with an N-C-C-C torsion angle of 39.5?(5)° between the cis-related substituents. The pyrrole N-H group forms a water-mediated inter-molecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water mol-ecule connects two organic mol-ecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water mol-ecules running parallel to the a axis.

SUBMITTER: Gehringer M 

PROVIDER: S-EPMC3998552 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

altmetric image

Publications

2-(3-{(3R,4R)-4-Methyl-3-[meth-yl(7H-pyrrolo-[2,3-d]pyrimidin-4-yl)amino]-piperidin-1-yl}oxetan-3-yl)aceto-nitrile monohydrate.

Gehringer Matthias M   Pfaffenrot Ellen E   Keck Peter R W E F PR   Schollmeyer Dieter D   Laufer Stefan A SA  

Acta crystallographica. Section E, Structure reports online 20140305 Pt 4


In the title compound, C18H24N6O·H2O, the piperidine ring adopts a chair conformation with an N-C-C-C torsion angle of 39.5 (5)° between the cis-related substituents. The pyrrole N-H group forms a water-mediated inter-molecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water mol-ecule connects two organic mol-ecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water mol-ecule  ...[more]

Similar Datasets

| S-EPMC2660606 | biostudies-literature
| S-EPMC3884313 | biostudies-literature
| S-EPMC3998288 | biostudies-literature
| S-EPMC3685082 | biostudies-literature
| S-EPMC2980157 | biostudies-literature
| S-EPMC3393325 | biostudies-literature
| S-EPMC3435739 | biostudies-literature
| S-EPMC3589011 | biostudies-literature
| S-EPMC3588257 | biostudies-literature
| S-EPMC3569258 | biostudies-literature