Crystal structure of the co-crystal butylparaben– isonicotinamide (1/1)

Rajni M. Bhardwaj, Huaiyu Yang, Alastair J. Florence

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hy­droxy­benzoate–isonicotinamide (1/1)], crystallizes with one mol­ecule of butyl­paraben (BPN) and one mol­ecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN mol­ecules form hydrogen-bonded (O—H⋯N and N—H⋯O) dimers of paired BPN and ISN mol­ecules. 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 inter­actions within the crystal structure were assessed using PIXEL calculations.
LanguageEnglish
Pages53-55
Number of pages3
JournalActa Crystallographica Section E: Structure Reports
VolumeE72
Issue number1
DOIs
Publication statusPublished - 1 Jan 2016

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Butylparaben
Parabens
Crystal structure
dimers
Dimers
Hydrogen
Crystals
crystal structure
ribbons
crystals
hydrogen bonds
Benzoates
Hydrogen bonds
hydrogen
isonicotinamide
butylparaben

Keywords

  • crystal structure
  • butylparaben
  • isonicotinamide
  • co-crystal
  • hydrogen bonding

Cite this

@article{965573cd2e8f47d9b4633d9e5ad9171f,
title = "Crystal structure of the co-crystal butylparaben– isonicotinamide (1/1)",
abstract = "The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hy­droxy­benzoate–isonicotinamide (1/1)], crystallizes with one mol­ecule of butyl­paraben (BPN) and one mol­ecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN mol­ecules form hydrogen-bonded (O—H⋯N and N—H⋯O) dimers of paired BPN and ISN mol­ecules. 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) {\AA}. Packing inter­actions within the crystal structure were assessed using PIXEL calculations.",
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Crystal structure of the co-crystal butylparaben– isonicotinamide (1/1). / Bhardwaj, Rajni M.; Yang, Huaiyu; Florence, Alastair J.

In: Acta Crystallographica Section E: Structure Reports, Vol. E72, No. 1, 01.01.2016, p. 53-55.

Research output: Contribution to journalArticle

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AU - Bhardwaj, Rajni M.

AU - Yang, Huaiyu

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N2 - The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hy­droxy­benzoate–isonicotinamide (1/1)], crystallizes with one mol­ecule of butyl­paraben (BPN) and one mol­ecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN mol­ecules form hydrogen-bonded (O—H⋯N and N—H⋯O) dimers of paired BPN and ISN mol­ecules. 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 inter­actions within the crystal structure were assessed using PIXEL calculations.

AB - The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hy­droxy­benzoate–isonicotinamide (1/1)], crystallizes with one mol­ecule of butyl­paraben (BPN) and one mol­ecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN mol­ecules form hydrogen-bonded (O—H⋯N and N—H⋯O) dimers of paired BPN and ISN mol­ecules. 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 inter­actions within the crystal structure were assessed using PIXEL calculations.

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