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[6]Cyclo-2,7-naphthyl-ene: a redetermination.

ABSTRACT: Single crystals of a macrocyclic hydro-carbon, [6]cyclo-2,7-naphthyl-ene ([6]CNAP, C(60)H(36)) were prepared from anthracene melt with a prolonged time for the recrystallization. The crystal of improved quality led to the correction of the space-group assignment to Cmca from [Formula: see text] in the original determination [Nakanishi et al. (2011 ?) Angew. Chem. Int. Ed.50, 5323-5326] and the refinement of anisotropic displacement parameters of all C atoms. The refined mol-ecular structure with C(2h) point symmetry indicated that the strain on the naphthyl rings of [6]CNAP is smallest among the congeners. Despite the large macrocyclic structure, mol-ecules are packed in a ubiquitous herringbone motif. A short C-C distance of 3.119?(4)?Å was found in the stacking direction, and a short C-H distance of 2.80?Å was found in the inter-columnar contact.

SUBMITTER: Nakanishi W

PROVIDER: S-EPMC3152034 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

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[6]Cyclo-2,7-naphthyl-ene: a redetermination.

Nakanishi Waka W Xue Jing Yang JY Yoshioka Tomoaki T Isobe Hiroyuki H

Acta crystallographica. Section E, Structure reports online 20110622 Pt 7

Single crystals of a macrocyclic hydro-carbon, [6]cyclo-2,7-naphthyl-ene ([6]CNAP, C(60)H(36)) were prepared from anthracene melt with a prolonged time for the recrystallization. The crystal of improved quality led to the correction of the space-group assignment to Cmca from [Formula: see text] in the original determination [Nakanishi et al. (2011 ▶) Angew. Chem. Int. Ed.50, 5323-5326] and the refinement of anisotropic displacement parameters of all C atoms. The refined mol-ecular structure with ...[more]

PMID: 21837143

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