Rationalisation of co-crystal formation through knowledge-mining

Iain D.H. Oswald, W.D. Sam Motherwell, Simon Parsons, Elna Pidcock, Colin R. Pulham

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The crystal structures of five hemiadducts of paracetamol and a related 1:1 adduct of paracetamol are described. All structures are characterised by the formation of chains of paracetamol molecules, linked either via OH-… O=C interactions [C(9) chains in graph set notation] or NH… O=C interactions [C(4) chains], depending on the presence or absence of substituent groups on the guest molecule. Throughout the series the structural rearrangement due to each guest molecule can be followed by comparison of H-bond strengths with those in the Cambridge Structural Database. In addition, the role of both molecular and space group symmetry in crystal formation can now be investigated with the help of a new relational database from the CCDC, CSD symmetry.
LanguageEnglish
Pages57-66
Number of pages10
JournalCrystallography Reviews
Volume10
Issue number1
DOIs
Publication statusPublished - 22 Jul 2004

Fingerprint

Acetaminophen
Crystals
Molecules
Databases
crystals
molecules
Crystal symmetry
symmetry
adducts
coding
Crystal structure
interactions
crystal structure

Keywords

  • rationalisation
  • c0-crystal formation
  • knowledge-mining

Cite this

Oswald, Iain D.H. ; Motherwell, W.D. Sam ; Parsons, Simon ; Pidcock, Elna ; Pulham, Colin R. / Rationalisation of co-crystal formation through knowledge-mining. In: Crystallography Reviews. 2004 ; Vol. 10, No. 1. pp. 57-66.
@article{f938621183254d8ca5be22580742bab0,
title = "Rationalisation of co-crystal formation through knowledge-mining",
abstract = "The crystal structures of five hemiadducts of paracetamol and a related 1:1 adduct of paracetamol are described. All structures are characterised by the formation of chains of paracetamol molecules, linked either via OH-… O=C interactions [C(9) chains in graph set notation] or NH… O=C interactions [C(4) chains], depending on the presence or absence of substituent groups on the guest molecule. Throughout the series the structural rearrangement due to each guest molecule can be followed by comparison of H-bond strengths with those in the Cambridge Structural Database. In addition, the role of both molecular and space group symmetry in crystal formation can now be investigated with the help of a new relational database from the CCDC, CSD symmetry.",
keywords = "rationalisation, c0-crystal formation, knowledge-mining",
author = "Oswald, {Iain D.H.} and Motherwell, {W.D. Sam} and Simon Parsons and Elna Pidcock and Pulham, {Colin R.}",
year = "2004",
month = "7",
day = "22",
doi = "10.1080/08893110410001664855",
language = "English",
volume = "10",
pages = "57--66",
journal = "Crystallography Reviews",
issn = "0889-311X",
number = "1",

}

Rationalisation of co-crystal formation through knowledge-mining. / Oswald, Iain D.H.; Motherwell, W.D. Sam; Parsons, Simon; Pidcock, Elna; Pulham, Colin R.

In: Crystallography Reviews, Vol. 10, No. 1, 22.07.2004, p. 57-66.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Rationalisation of co-crystal formation through knowledge-mining

AU - Oswald, Iain D.H.

AU - Motherwell, W.D. Sam

AU - Parsons, Simon

AU - Pidcock, Elna

AU - Pulham, Colin R.

PY - 2004/7/22

Y1 - 2004/7/22

N2 - The crystal structures of five hemiadducts of paracetamol and a related 1:1 adduct of paracetamol are described. All structures are characterised by the formation of chains of paracetamol molecules, linked either via OH-… O=C interactions [C(9) chains in graph set notation] or NH… O=C interactions [C(4) chains], depending on the presence or absence of substituent groups on the guest molecule. Throughout the series the structural rearrangement due to each guest molecule can be followed by comparison of H-bond strengths with those in the Cambridge Structural Database. In addition, the role of both molecular and space group symmetry in crystal formation can now be investigated with the help of a new relational database from the CCDC, CSD symmetry.

AB - The crystal structures of five hemiadducts of paracetamol and a related 1:1 adduct of paracetamol are described. All structures are characterised by the formation of chains of paracetamol molecules, linked either via OH-… O=C interactions [C(9) chains in graph set notation] or NH… O=C interactions [C(4) chains], depending on the presence or absence of substituent groups on the guest molecule. Throughout the series the structural rearrangement due to each guest molecule can be followed by comparison of H-bond strengths with those in the Cambridge Structural Database. In addition, the role of both molecular and space group symmetry in crystal formation can now be investigated with the help of a new relational database from the CCDC, CSD symmetry.

KW - rationalisation

KW - c0-crystal formation

KW - knowledge-mining

U2 - 10.1080/08893110410001664855

DO - 10.1080/08893110410001664855

M3 - Article

VL - 10

SP - 57

EP - 66

JO - Crystallography Reviews

T2 - Crystallography Reviews

JF - Crystallography Reviews

SN - 0889-311X

IS - 1

ER -