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5-[(1R,2R,4R)-2-Meth-oxy-1,7,7-tri-methylbi-cyclo-[2.2.1]hept-2-yl]-1H-tetra-zole.

ABSTRACT: The title compound, C12H20N4O, undergoes a phase transition on cooling. The room-temperature structure is tetra-gonal (P43212, Z' = 1), with the meth-oxy-bornyl group being extremely disordered. Below 213?K the structure is ortho-rhom-bic (P212121, Z' = 2), with ordered mol-ecules. The two independent mol-ecules (A and B) have very similar conformations; significant differences only occur for the torsion angles about the Cborn-yl-Ctetra-zole bonds. The independent mol-ecules are approximately related by the pseudo-symmetry relation: xB = -1/4 + yA , yB = 3/4 - xA and zB = 1/4 + zA . In the crystal, mol-ecules are connected by N-H?N hydrogen bonds between the tetra-zole groups, forming a pseudo-43 helix parallel to the c-axis direction. The crystal studied was a merohedral twin with a refined twin fraction value of 0.231?(2).

SUBMITTER: Bats JW

PROVIDER: S-EPMC3772465 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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5-[(1R,2R,4R)-2-Meth-oxy-1,7,7-tri-methylbi-cyclo-[2.2.1]hept-2-yl]-1H-tetra-zole.

Bats Jan W JW Schell Peter P Engels Joachim W JW

Acta crystallographica. Section E, Structure reports online 20130608 Pt 7

The title compound, C12H20N4O, undergoes a phase transition on cooling. The room-temperature structure is tetra-gonal (P43212, Z' = 1), with the meth-oxy-bornyl group being extremely disordered. Below 213 K the structure is ortho-rhom-bic (P212121, Z' = 2), with ordered mol-ecules. The two independent mol-ecules (A and B) have very similar conformations; significant differences only occur for the torsion angles about the Cborn-yl-Ctetra-zole bonds. The independent mol-ecules are approximately re ...[more]

PMID: 24046608

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