Binary polymorphic cocrystals: An update on the available literature in the Cambridge structural database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline– 3,4-dihydroxybenzoic acid

Malitsatsi J. Mnguni; Joseph P. Michael; Andreas Lemmerer

doi:10.1107/S2053229618006861

Binary polymorphic cocrystals: An update on the available literature in the Cambridge structural database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline– 3,4-dihydroxybenzoic acid

Malitsatsi J. Mnguni, Joseph P. Michael, Andreas Lemmerer

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

An analysis and classification of the 2925 neutral binary organic cocrystals in the Cambridge Structural Database is reported, focusing specifically on those both showing polymorphism and containing an active pharmaceutical ingredient (API). The search was confined to molecules having only C, H, N, O, S and halogens atoms. It was found that 400 out of 2925 cocrystals can be classified as pharmaceutical cocrystals, containing at least one API, and that of those, 56 can be classified as being polymorphic cocrystals. In general, the total number of polymorphic cocrystal systems of any type stands at 125. In addition, a new polymorph of the pharmaceutical cocrystal theophylline–3,4-dihydroxybenzoic acid (1/1), C₇H₈N₄O₂·C₇H₆O₄, is reported.

Original language	English
Pages (from-to)	715-720
Number of pages	6
Journal	Acta crystallographica. Section C, Structural chemistry
Volume	74
DOIs	https://doi.org/10.1107/S2053229618006861
State	Published - 1 Jan 2018
Externally published	Yes

Keywords

3,4-dihydroxybenzoic acid
Active pharmaceutical ingredient
API
Binary crystal
Cambridge structural database
Cocrystal
Crystal structure
GRAS
Polymorphism
Theophylline

ASJC Scopus subject areas

Condensed Matter Physics
Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

Access to Document

10.1107/S2053229618006861

Fingerprint

Dive into the research topics of 'Binary polymorphic cocrystals: An update on the available literature in the Cambridge structural database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline– 3,4-dihydroxybenzoic acid'. Together they form a unique fingerprint.

Cite this

Mnguni, M. J., Michael, J. P., & Lemmerer, A. (2018). Binary polymorphic cocrystals: An update on the available literature in the Cambridge structural database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline– 3,4-dihydroxybenzoic acid. Acta crystallographica. Section C, Structural chemistry, 74, 715-720. https://doi.org/10.1107/S2053229618006861

@article{0fd17fe424df482cb4844b8f323904b2,

title = "Binary polymorphic cocrystals: An update on the available literature in the Cambridge structural database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline– 3,4-dihydroxybenzoic acid",

abstract = "An analysis and classification of the 2925 neutral binary organic cocrystals in the Cambridge Structural Database is reported, focusing specifically on those both showing polymorphism and containing an active pharmaceutical ingredient (API). The search was confined to molecules having only C, H, N, O, S and halogens atoms. It was found that 400 out of 2925 cocrystals can be classified as pharmaceutical cocrystals, containing at least one API, and that of those, 56 can be classified as being polymorphic cocrystals. In general, the total number of polymorphic cocrystal systems of any type stands at 125. In addition, a new polymorph of the pharmaceutical cocrystal theophylline–3,4-dihydroxybenzoic acid (1/1), C7H8N4O2·C7H6O4, is reported.",

keywords = "3,4-dihydroxybenzoic acid, Active pharmaceutical ingredient, API, Binary crystal, Cambridge structural database, Cocrystal, Crystal structure, GRAS, Polymorphism, Theophylline",

author = "Mnguni, {Malitsatsi J.} and Michael, {Joseph P.} and Andreas Lemmerer",

note = "Publisher Copyright: {\textcopyright} 2018 International Union of Crystallography.",

year = "2018",

month = jan,

day = "1",

doi = "10.1107/S2053229618006861",

language = "English",

volume = "74",

pages = "715--720",

journal = "Acta crystallographica. Section C, Structural chemistry",

issn = "2053-2296",

publisher = "John Wiley & Sons Inc.",

}

Mnguni, MJ, Michael, JP & Lemmerer, A 2018, 'Binary polymorphic cocrystals: An update on the available literature in the Cambridge structural database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline– 3,4-dihydroxybenzoic acid', Acta crystallographica. Section C, Structural chemistry, vol. 74, pp. 715-720. https://doi.org/10.1107/S2053229618006861

Binary polymorphic cocrystals: An update on the available literature in the Cambridge structural database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline– 3,4-dihydroxybenzoic acid. / Mnguni, Malitsatsi J.; Michael, Joseph P.; Lemmerer, Andreas.
In: Acta crystallographica. Section C, Structural chemistry, Vol. 74, 01.01.2018, p. 715-720.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Binary polymorphic cocrystals

T2 - An update on the available literature in the Cambridge structural database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline– 3,4-dihydroxybenzoic acid

AU - Mnguni, Malitsatsi J.

AU - Michael, Joseph P.

AU - Lemmerer, Andreas

PY - 2018/1/1

Y1 - 2018/1/1

N2 - An analysis and classification of the 2925 neutral binary organic cocrystals in the Cambridge Structural Database is reported, focusing specifically on those both showing polymorphism and containing an active pharmaceutical ingredient (API). The search was confined to molecules having only C, H, N, O, S and halogens atoms. It was found that 400 out of 2925 cocrystals can be classified as pharmaceutical cocrystals, containing at least one API, and that of those, 56 can be classified as being polymorphic cocrystals. In general, the total number of polymorphic cocrystal systems of any type stands at 125. In addition, a new polymorph of the pharmaceutical cocrystal theophylline–3,4-dihydroxybenzoic acid (1/1), C7H8N4O2·C7H6O4, is reported.

AB - An analysis and classification of the 2925 neutral binary organic cocrystals in the Cambridge Structural Database is reported, focusing specifically on those both showing polymorphism and containing an active pharmaceutical ingredient (API). The search was confined to molecules having only C, H, N, O, S and halogens atoms. It was found that 400 out of 2925 cocrystals can be classified as pharmaceutical cocrystals, containing at least one API, and that of those, 56 can be classified as being polymorphic cocrystals. In general, the total number of polymorphic cocrystal systems of any type stands at 125. In addition, a new polymorph of the pharmaceutical cocrystal theophylline–3,4-dihydroxybenzoic acid (1/1), C7H8N4O2·C7H6O4, is reported.

KW - 3,4-dihydroxybenzoic acid

KW - Active pharmaceutical ingredient

KW - API

KW - Binary crystal

KW - Cambridge structural database

KW - Cocrystal

KW - Crystal structure

KW - GRAS

KW - Polymorphism

KW - Theophylline

UR - http://www.scopus.com/inward/record.url?scp=85048297350&partnerID=8YFLogxK

U2 - 10.1107/S2053229618006861

DO - 10.1107/S2053229618006861

M3 - Article

C2 - 29870007

AN - SCOPUS:85048297350

SN - 2053-2296

VL - 74

SP - 715

EP - 720

JO - Acta crystallographica. Section C, Structural chemistry

JF - Acta crystallographica. Section C, Structural chemistry

ER -

Binary polymorphic cocrystals: An update on the available literature in the Cambridge structural database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline– 3,4-dihydroxybenzoic acid

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this