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Structures of two isomeric phenylethanolamine analogs containing the benzobicyclo[3.2.1]octane skeleton
Grunewald, Gary L. Ye, Qi-Zhuang Takusagawa, Fusao
Grunewald, Gary L.
Ye, Qi-Zhuang
Takusagawa, Fusao
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Abstract
e/ido-8-Amino-6,7,8,9-tetrahydro-5,8-
methano-5//-benzocyclohepten-9-ol hydrochloride,
C1 2H1 6N0+.C1- Mr = 225-72, tetragonal, IAja, a
= b = 24-641(3), c= 7-709 (1) A, F = 4681 (1) A3,
Z = 16, D x = 1-281 Mgm~3 , A(MoKa) = 0-71069 A,
/u = 0-3032 mm"1 , F(000) = 1920, T=297K. R =
0-0324 for 1543 independent reflections collected.
exo-8-Amino~6,7,8,9-tetrahydro-5,8-methano-5Hbenzocyclohepten-
9-ol, C1 2H1 3NO, Mr= 189-26,
monoclinic, Pljc, a = 13-863 (3), 6 = 6-910(2), c
= 13-437 (3) A, V= 1018-2 (5) A3, Z = 4, Dx =
1-235 Mg m~3, A(Mo Ka) = 0-71069 A, ju =
0-08456 mm"1 , ,F(000) = 408, T= 297 K. R = 0-0378
for 1340 independent reflections collected. The torsion
angles N-C(8)-C(9)-C(9a) of the two isomers are
0108-2701/87/122418-03501.50 174-0(2) and 173-4 (1)°, respectively, which are very
close to those observed for epinephrine (172°) and
norepinephrine (179°) with the side chain in a fully
extended conformation. The cyclohexene moiety has a
half-chair conformation as found in tetralols.
Description
This is the published version. Copyright 1987 International Union of Crystallography.
Date
1987
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International Union of Crystallography
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Grunewald, G. L., Q. Ye, and F. Takusagawa. "Structures of Two Isomeric Phenylethanolamine Analogs Containing the Benzobicyclo[3.2.1]octane Skeleton." Acta Crystallographica Section C Crystal Structure Communications Acta Cryst Sect C Acta Crystallogr Sect C Cryst Struct Commun Acta Crystallogr C Cryst Struct Commun Acta Crystallogr Sect C Acta Crystallogr C Acta Cryst C 43.12 (1987): 2418-420. http://dx.doi.org/10.1107/S0108270187087560.