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Crystal structure of the co-crystal butyl-paraben-isonicotinamide (1/1).

ABSTRACT: The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hy-droxy-benzoate-isonicotinamide (1/1)], crystallizes with one mol-ecule of butyl-paraben (BPN) and one mol-ecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN mol-ecules form hydrogen-bonded (O-H?N and N-H?O) dimers of paired BPN and ISN mol-ecules. These dimers are further connected to each other via N-H?O=C hydrogen bonds, creating ribbons in [011] which further stack along the a axis to form a layered structure with short C?C contacts of 3.285?(3)?Å. Packing inter-actions within the crystal structure were assessed using PIXEL calculations.

SUBMITTER: Bhardwaj RM

PROVIDER: S-EPMC4704755 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature

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Crystal structure of the co-crystal butyl-paraben-isonicotinamide (1/1).

Bhardwaj Rajni M RM Yang Huaiyu H Florence Alastair J AJ

Acta crystallographica. Section E, Crystallographic communications 20160101 Pt 1

The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hy-droxy-benzoate-isonicotinamide (1/1)], crystallizes with one mol-ecule of butyl-paraben (BPN) and one mol-ecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN mol-ecules form hydrogen-bonded (O-H⋯N and N-H⋯O) dimers of paired BPN and ISN mol-ecules. These dimers are further connected to each other via N-H⋯O=C hydrogen bonds, creating ribbons in [011] which further stack along the a axis to form ...[more]

PMID: 26870584

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