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Crystal structure of ethyl 2-methyl-5,10-dioxo-4-phenyl-5,10-di-hydro-4H-11-thia-1,4a-di-aza-benzo[b]fluorene-3-carb-oxy-late.

ABSTRACT: The title compound, C24H18N2O4S, crystallizes in the ortho-rhom-bic P212121 space group, indicating the existence of only one enanti-omer with an S configuration of the chiral center in the crystal phase. The di-hydro-pyrimidine ring adopts a twist-boat conformation while the quinone ring is slightly non-planar. In the crystal, mol-ecules are linked by weak C-H?O and C-H?S hydrogen bonds and C-H?? inter-actions. In addition, a short inter-molecular S?N contact of 3.250?(3)?Å indicates an inter-action between the S atom and the ?-system of the thia-zole ring.

SUBMITTER: Yartsev Y

PROVIDER: S-EPMC5956320 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature

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Crystal structure of ethyl 2-methyl-5,10-dioxo-4-phenyl-5,10-di-hydro-4H-11-thia-1,4a-di-aza-benzo[b]fluorene-3-carb-oxy-late.

Yartsev Yegor Y Lyubashov Pavel P Povstyanoy Vyacheslav V Povstyaniy Mykhailo M Lebedyeva Iryna I

Acta crystallographica. Section E, Crystallographic communications 20180109 Pt 2

The title compound, C24H18N2O4S, crystallizes in the ortho-rhom-bic P212121 space group, indicating the existence of only one enanti-omer with an S configuration of the chiral center in the crystal phase. The di-hydro-pyrimidine ring adopts a twist-boat conformation while the quinone ring is slightly non-planar. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯S hydrogen bonds and C-H⋯π inter-ac ...[more]

PMID: 29850037

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