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Crystal structure of 4-methyl-2-oxo-2H-chromen-7-yl ferrocene-carboxyl-ate.

ABSTRACT: The title mol-ecule, [Fe(C5H5)(C16H11O4)], consists of a ferrocenyl moiety and a 4-methyl-coumarin group linked through an ester unit to one of the cyclo-penta-dienyl (Cp) rings. The two Cp rings are virually parallel, with an angle between the two least-squares planes of 0.74?(16)°. The distances between the Fe(II) atom and the centroids of the two Cp rings are 1.639?(2) and 1.652?(2)?Å. The conformation of the ferrocenyl moiety is slightly away from eclipsed. The dihedral angle between the coumarin ring system and the ferrocenyl ester moiety is 69.17?(19)°. ?-? stacking inter-actions involving the benzene rings of neighbouring coumarin moieties, with centroid-centroid distances of 3.739?(2)?Å, consolidate the crystal packing.

SUBMITTER: Yu J

PROVIDER: S-EPMC4257315 | biostudies-other | 2014 Nov

REPOSITORIES: biostudies-other

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Crystal structure of 4-methyl-2-oxo-2H-chromen-7-yl ferrocene-carboxyl-ate.

Yu Juan J Gao Lei-Lei LL Huang Peng P Wang Dian-Lei DL

Acta crystallographica. Section E, Structure reports online 20141015 Pt 11

The title mol-ecule, [Fe(C5H5)(C16H11O4)], consists of a ferrocenyl moiety and a 4-methyl-coumarin group linked through an ester unit to one of the cyclo-penta-dienyl (Cp) rings. The two Cp rings are virually parallel, with an angle between the two least-squares planes of 0.74 (16)°. The distances between the Fe(II) atom and the centroids of the two Cp rings are 1.639 (2) and 1.652 (2) Å. The conformation of the ferrocenyl moiety is slightly away from eclipsed. The dihedral angle between the cou ...[more]

PMID: 25484779

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