1-(4-Bromo-3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalen-2-yl)ethan-1-one: a precursor for phase-I metabolite of AHTN

نویسندگان

  • Paul Kuhlich
  • Franziska Emmerling
  • Werner Kraus
  • Irene Nehls
  • Christian Piechotta
چکیده

The title compound, C18H25BrO, crystallized as a racemate with four independent mol-ecules in the asymmetric unit. In the crystal, three of these four mol-ecules are linked via C-Br⋯Br-C halogen bonds [Br⋯Br = 3.662 (2) and 3.652 (2) Å], forming dimers.

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منابع مشابه

(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetra­hydro­naphthalen-2-yl)methanol: a possible metabolite of the synthetic musk fragrance AHTN

The title compound (AHTN-OH), C(17)H(26)O, was prepared in order to provide standard materials for the qualitative and quanti-tative analysis of environmental pollutants. The mol-ecule possesses a chiral C atom, although the structure determination was performed on racemic material, expressed in the structure as disordered chiral sites. The asymmetric unit consists of four AHTN-OH mol-ecules co...

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Methyl 3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalene-2-carboxyl­ate (AHTN–COOMe)

Crystals of the title compound, C(18)H(26)O(2), were grown from ethyl acetate. Due to the racemic precursor, the title compound is also obtained as a racemate. Disorder was observed during structure refinement, originating from two possible half-chair conformations of the non-aromatic ring. The disorder was refined by introducing split positions in the cyclo-hexane ring regarding the two possib...

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3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetra­hydro-2-naphthoic acid (AHTN–COOH)

The title compound, C(17)H(24)O(2), is the product of a haloform reaction of 6-acetyl-1,1,2,4,4,7-hexa-methyl-tetra-line (AHTN). The compound is a racemic mixture with a disorder in its aliphatic ring [occupany ratio 0.683 (4):0.317 (4)] due to two possible half-chair forms. The carb-oxy-lic acid unit is slightly twisted out of coplanarity with the aromatic system [dihedral angle = 29.26 (6)°]....

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Transformations of polycyclic musks AHTN and HHCB upon disinfection with hypochlorite: two new chlorinated disinfection by-products (CDBP) of AHTN and a possible source for HHCB-lactone.

In this work, the behavior of the polycyclic musks 6-acetyl-1,1,2,4,4,7-hexamethyltetraline (AHTN) and 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethylcyclopenta-γ-2-benzopyran (HHCB) was investigated upon disinfection by using sodium hypochlorite as disinfectant in a model disinfection basin in order to find new disinfection by-products (DBP). In the case of AHTN, the carboxylic acid 3,5,5,6,8,8-h...

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Crystal structures of five 6-mercaptopurine derivatives

The crystal structures of five 6-mercaptopurine derivatives, viz. 2-[(9-acetyl-9H-purin-6-yl)sulfan-yl]-1-(3-meth-oxy-phen-yl)ethan-1-one (1), C16H14N4O3S, 2-[(9-acetyl-9H-purin-6-yl)sulfan-yl]-1-(4-meth-oxy-phen-yl)ethan-1-one (2), C16H14N4O3S, 2-[(9-acetyl-9H-purin-6-yl)sulfan-yl]-1-(4-chloro-phen-yl)ethan-1-one (3), C15H11ClN4O2S, 2-[(9-acetyl-9H-purin-6-yl)sulfan-yl]-1-(4-bromo-phen-yl)etha...

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عنوان ژورنال:

دوره 69  شماره 

صفحات  -

تاریخ انتشار 2013