2-羟基-4,4-二甲基-2-(4-甲苯基)吗啉溴化物
2-hydroxy-4,4-dimethyl-2-(4-tolyl)-morpholinium bromide.
作者信息
Garcia J G, Fronczek F R, Gandour R D
机构信息
Department of Chemistry, Louisiana State University, Baton Rouge 70803-1804.
出版信息
Acta Crystallogr C. 1992 Dec 15;48 ( Pt 12):2231-3. doi: 10.1107/s0108270192003913.
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.
C₁₃H₂₀NO₂⁺·Br⁻，相对分子质量M(r)=302.2，单斜晶系，P2(1)/c，a = 8.697(2)，b = 12.741(3)，c = 12.940(2) Å，β = 103.39(2)°，V = 1394.9(8) ų，Z = 4，Dx = 1.439 g cm⁻³，λ(Mo Kα)= 0.71073 Å，μ = 29.1 cm⁻¹，F(000)= 624，T = 296 K，对于2460个独立数据中I > 2σ(I)的1662个观测值，R = 0.038。吗啉环呈椅式构象，环内扭转角大小为49.1(4)-61.9(4)°。羟基位于吗啉环的轴向位置，C--OH键长为1.401(4) Å。羟基H原子指向一个Br离子；该相互作用的O...Br距离为3.292(2) Å，H...Br距离为2.61(3) Å，H处的角度为160(4)°。
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