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

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

doi:10.1107/S2056989015023518

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

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

Strathclyde Institute Of Pharmacy And Biomedical Sciences

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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.

Original language	English
Pages (from-to)	53-55
Number of pages	3
Journal	Acta Crystallographica Section E: Structure Reports
Volume	E72
Issue number	1
DOIs	https://doi.org/10.1107/S2056989015023518
Publication status	Published - 1 Jan 2016

Keywords

crystal structure
butylparaben
isonicotinamide
co-crystal
hydrogen bonding

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Bhardwaj-etal-ACE-2016-Crystal-structure-of-the-co-crystal-butylparabenFinal published version, 364 KBLicence: CC BY 4.0

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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.",

keywords = "crystal structure, butylparaben, isonicotinamide, co-crystal, hydrogen bonding",

author = "Bhardwaj, {Rajni M.} and Huaiyu Yang and Florence, {Alastair J.}",

year = "2016",

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doi = "10.1107/S2056989015023518",

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T1 - Crystal structure of the co-crystal butylparaben– isonicotinamide (1/1)

AU - Bhardwaj, Rajni M.

AU - Yang, Huaiyu

AU - Florence, Alastair J.

PY - 2016/1/1

Y1 - 2016/1/1

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.

KW - crystal structure

KW - butylparaben

KW - isonicotinamide

KW - co-crystal

KW - hydrogen bonding

UR - http://journals.iucr.org/e/issues/2016/01/00/cv5494/index.html

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DO - 10.1107/S2056989015023518

M3 - Article

SN - 1600-5368

VL - E72

SP - 53

EP - 55

JO - Acta Crystallographica Section E: Structure Reports

JF - Acta Crystallographica Section E: Structure Reports

IS - 1

ER -

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

Abstract

Keywords

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