2-hydroxy-4,4-dimethyl-2-(4-tolyl)-morpholinium bromide.
C13H20NO2+.Br-, M(r) = 302.2, monoclinic, P2(1)/c, a = 8.697 (2), b = 12.741 (3), c = 12.940 (2) A, beta = 103.39 (2) degrees, V = 1394.9 (8) A3, Z = 4, Dx = 1.439 g cm-3, lambda (Mo K alpha) = 0.71073 A, mu = 29.1 cm-1, F(000) = 624, T = 296 K, R = 0.038 for 1662 observations with I > 2 sigma (I) (of 2460 unique data). The morpholinium ring adopts the chair conformation with endocyclic torsion angle magnitudes 49.1 (4)-61.9 (4) degrees. The hydroxyl group is in the axial position of the morpholinium ring, with C--OH bond distance 1.401 (4) A. The hydroxy H atom points towards a Br ion; the interaction has O...Br distance 3.292 (2) A, H...Br distance 2.61 (3) A, and angle at H 160 (4) degrees.
Garcia
J G
JG
Department of Chemistry, Louisiana State University, Baton Rouge 70803-1804.
Fronczek
F R
FR
Gandour
R D
RD
D015394:Molecular Structure; D009025:Morpholines / Q000737:chemistry*; D014961:X-Ray Diffraction
D009025:Morpholines; C079943:2-hydroxy-4,4-dimethyl-2-(4-tolyl)morpholinium