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(1-Adamantyl)methyl esters: whole-molecule disorder in the crystal structure of (1-adamantyl)methyl-1-adamantanecarboxylate

Milić, Dalibor; Alešković, Marija; Matković-Čalogović, Dubravka; Majerski, Kata (2009) (1-Adamantyl)methyl esters: whole-molecule disorder in the crystal structure of (1-adamantyl)methyl-1-adamantanecarboxylate. Croatica Chemica Acta, 82 (4). pp. 833-839. ISSN 0011-1643

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Two (1-adamantyl)methyl esters, (1-adamantyl)methyl-1-adamantanecarboxylate (1) and bis[(1 adamantyl)methyl]-1,3-adamantanedicarboxylate (2) were prepared in good yields and characterized by spectroscopic methods. The structure of I was determined by single-crystal X-ray diffraction structural analysis. The structure shows two kinds of whole-molecule disorder: the ester molecule statistically occupies two different sites in the crystal asymmetric unit with occupancies of 95 and 5 % (positional disorder), and at each of the sites there is additional disorder over a crystallographic 2-fold rotation axis (orientational disorder). Analysis of diffuse scattering patterns in the diffraction images revealed the positional disorder as stacking disorder of molecular layers with two-dimensional translational symmetry. In the absence of other, more directional interactions, the molecules in the crystal structure of I are held together only by van der Waals interactions which provide the rationale for the observed whole-molecule disorder.

Item Type: Article
Uncontrolled Keywords: adamantane; (1-adamantyl)methyl esters; X-ray diffraction analysis; whole-molecule disorder; stacking disorder; diffuse scattering; mit urotropin-struktur; amino-acids; peptide-synthesis; room-temperature; solid C60; adamantane; complexes; iron; derivatives; facile
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Organic Chemistry and Biochemistry
Project titleProject leaderProject codeProject type
Strukturno istraživanje bioloških makromolekula metodom rentgenske difrakcije[108862] Dubravka Matković-Čalogović119-1193079-1084MZOS
Kavezasti spojevi: ugradbene jedinice u molekularnim sustavima[27342] Kata Majerski098-0982933-2911MZOS
Depositing User: Kata Majerski
Date Deposited: 17 Oct 2013 11:12

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