Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

© 2020 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd.

Bibliographische Detailangaben
Veröffentlicht in:Magnetic resonance in chemistry : MRC. - 1985. - 58(2020), 11 vom: 15. Nov., Seite 1018-1025
1. Verfasser: Mathew, Renny (VerfasserIn)
Weitere Verfasser: Uchman, Karolina A, Gkoura, Lydia, Pickard, Chris J, Baias, Maria
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2020
Zugriff auf das übergeordnete Werk:Magnetic resonance in chemistry : MRC
Schlagworte:Journal Article Research Support, Non-U.S. Gov't 1H NMR NMR NMR crystallography ab initio random structure searching crystal structure prediction organic molecular crystals pharmaceuticals polymorphism mehr... small molecules Protons Aspirin R16CO5Y76E
LEADER 01000naa a22002652 4500
001 NLM305005243
003 DE-627
005 20231225120221.0
007 cr uuu---uuuuu
008 231225s2020 xx |||||o 00| ||eng c
024 7 |a 10.1002/mrc.4987  |2 doi 
028 5 2 |a pubmed24n1016.xml 
035 |a (DE-627)NLM305005243 
035 |a (NLM)31900955 
040 |a DE-627  |b ger  |c DE-627  |e rakwb 
041 |a eng 
100 1 |a Mathew, Renny  |e verfasserin  |4 aut 
245 1 0 |a Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR 
264 1 |c 2020 
336 |a Text  |b txt  |2 rdacontent 
337 |a ƒaComputermedien  |b c  |2 rdamedia 
338 |a ƒa Online-Ressource  |b cr  |2 rdacarrier 
500 |a Date Completed 04.08.2021 
500 |a Date Revised 04.08.2021 
500 |a published: Print-Electronic 
500 |a Citation Status MEDLINE 
520 |a © 2020 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd. 
520 |a A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated 1 H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs 
650 4 |a Journal Article 
650 4 |a Research Support, Non-U.S. Gov't 
650 4 |a 1H NMR 
650 4 |a NMR 
650 4 |a NMR crystallography 
650 4 |a ab initio random structure searching 
650 4 |a crystal structure prediction 
650 4 |a organic molecular crystals 
650 4 |a pharmaceuticals 
650 4 |a polymorphism 
650 4 |a small molecules 
650 7 |a Protons  |2 NLM 
650 7 |a Aspirin  |2 NLM 
650 7 |a R16CO5Y76E  |2 NLM 
700 1 |a Uchman, Karolina A  |e verfasserin  |4 aut 
700 1 |a Gkoura, Lydia  |e verfasserin  |4 aut 
700 1 |a Pickard, Chris J  |e verfasserin  |4 aut 
700 1 |a Baias, Maria  |e verfasserin  |4 aut 
773 0 8 |i Enthalten in  |t Magnetic resonance in chemistry : MRC  |d 1985  |g 58(2020), 11 vom: 15. Nov., Seite 1018-1025  |w (DE-627)NLM098179667  |x 1097-458X  |7 nnns 
773 1 8 |g volume:58  |g year:2020  |g number:11  |g day:15  |g month:11  |g pages:1018-1025 
856 4 0 |u http://dx.doi.org/10.1002/mrc.4987  |3 Volltext 
912 |a GBV_USEFLAG_A 
912 |a SYSFLAG_A 
912 |a GBV_NLM 
912 |a GBV_ILN_350 
951 |a AR 
952 |d 58  |j 2020  |e 11  |b 15  |c 11  |h 1018-1025