盐酸（-）-α-乙酰美沙多的绝对构型
Absolute configuration of (-)-alpha-acetylmethadol hydrochloride.
作者信息
Flippen-Anderson J L, George C
机构信息
Laboratory for the Structure of Matter, Naval Research Laboratory, Washington, DC 20375.
出版信息
Acta Crystallogr C. 1992 Oct 15;48 ( Pt 10):1855-7. doi: 10.1107/s0108270192001409.
beta-[2-(Dimethylamino)propyl]-alpha-ethyl-beta-phenylbenzeneethanol+ ++ acetate ester hydrochloride, C23H32NO2+. Cl-.H2O, M(r) = 407.9, monoclinic, P2(1), a = 15.608 (4), b = 8.637 (2), c = 17.273 (5) A, beta = 97.71 (2) degrees, V = 2307.4 (1) A3, Z = 4 (two methadol hydrochlorides and two water molecules per asymmetric unit), Dx = 1.17 Mg m-3, lambda (Cu K alpha) = 1.54184 A, mu = 1.64 mm-1, F(000) = 880, T = 295 K, final R = 0.069, wR = 0.064 for 2559 independent observed reflections. Both asymmetric C atoms in the two independent methadol molecules are 'S'. Of the two N-H moieties one acts as a hydrogen-bond donor to a Cl atom (N-H = 1.21, H...Cl = 1.85, N...Cl = 3.03 A, N-H...Cl = 162.3 degrees) and the other is a donor to a water molecule (N-H = 0.90, H...O = 2.06, N...O = 2.80 A, N-H...O = 138.2 degrees). In addition, both water molecules hydrogen bond to both Cl atoms with O...Cl distances in the range 3.06-3.36 A. A comparison of torsion angles for the two independent methadol molecules indicates that there is very little stereochemical similarity between them.
β-[2-(二甲基氨基)丙基]-α-乙基-β-苯基苯乙醇乙酸酯盐酸盐，C23H32NO2+·Cl−·H2O，M(r)=407.9，单斜晶系，P2(1)，a = 15.608(4)，b = 8.637(2)，c = 17.273(5) Å，β = 97.71(2)°，V = 2307.4(1) Å3，Z = 4(每个不对称单元中有两个美沙醇盐酸盐分子和两个水分子)，Dx = 1.17 Mg m−3，λ(Cu Kα)=1.54184 Å，μ = 1.64 mm−1，F(000)=880，T = 295 K，对于2559个独立观测反射，最终R = 0.069，wR = 0.064。两个独立美沙醇分子中的两个不对称碳原子均为“S”构型。在两个N-H基团中，一个作为氢键供体与一个Cl原子相连(N-H = 1.21，H...Cl = 1.85，N...Cl = 3.03 Å，N-H...Cl = 162.3°)，另一个作为氢键供体与一个水分子相连(N-H = 0.90，H...O = 2.06，N...O = 2.80 Å，N-H...O = 138.2°)。此外，两个水分子均通过O...Cl距离在3.06 - 3.36 Å范围内与两个Cl原子形成氢键。对两个独立美沙醇分子的扭转角进行比较表明，它们之间的立体化学相似性很小。
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