Crystal structure of idelalisib tert-butanol monosolvate dihydrate
In the title structure, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]quinazolin-4(3H)-one (= idelalisib) tert-butanol monosolvate dihydrate, C22H18FN7O·C4H10O·2H2O, the idelalisib molecule displays planar quinazoline and purine systems which are nearly perpendicular to one another. Seven d...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2019-03-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989019002743 |
| _version_ | 1798017986544533504 |
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| author | Sven Nerdinger Marijan Stefinovic Frank Richter Jacek Olma Michal Brysz Tracy Walker Volker Kahlenberg Thomas Gelbrich |
| author_facet | Sven Nerdinger Marijan Stefinovic Frank Richter Jacek Olma Michal Brysz Tracy Walker Volker Kahlenberg Thomas Gelbrich |
| author_sort | Sven Nerdinger |
| collection | DOAJ |
| description | In the title structure, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]quinazolin-4(3H)-one (= idelalisib) tert-butanol monosolvate dihydrate, C22H18FN7O·C4H10O·2H2O, the idelalisib molecule displays planar quinazoline and purine systems which are nearly perpendicular to one another. Seven distinct hydrogen-bonding interactions link the idelalisib, t-BuOH and water molecules into a complex chain structure with the topology of a 2,3,4,5-connected 4-nodal net having the point symbol (3.4.52.62)(3.4.52.64.72)(3.5.6)(5). |
| first_indexed | 2024-04-11T16:16:33Z |
| format | Article |
| id | doaj.art-79e44c478a834bdaaba3b517f1888a87 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-11T16:16:33Z |
| publishDate | 2019-03-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-79e44c478a834bdaaba3b517f1888a872022-12-22T04:14:32ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902019-03-0175341441710.1107/S2056989019002743wm5487Crystal structure of idelalisib tert-butanol monosolvate dihydrateSven Nerdinger0Marijan Stefinovic1Frank Richter2Jacek Olma3Michal Brysz4Tracy Walker5Volker Kahlenberg6Thomas Gelbrich7Sandoz GmbH, Biochemiestrasse 10, 6250 Kundl, AustriaSandoz GmbH, Biochemiestrasse 10, 6250 Kundl, AustriaSandoz GmbH, Biochemiestrasse 10, 6250 Kundl, AustriaSelvita S.A., Park Life Science, Bobrzynskiego 14, 30-348 Kraków, PolandSelvita S.A., Park Life Science, Bobrzynskiego 14, 30-348 Kraków, PolandAlmac Group, Almac House, 20 Seagoe Industrial Estate, Craigavon BT63 5QD, United KingdomUniversity of Innsbruck, Institute of Mineralogy and Petrography, Innrain 52, 6020 Innsbruck, AustriaUniversity of Innsbruck, Institute of Pharmacy, Innrain 52, 6020 Innsbruck, AustriaIn the title structure, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]quinazolin-4(3H)-one (= idelalisib) tert-butanol monosolvate dihydrate, C22H18FN7O·C4H10O·2H2O, the idelalisib molecule displays planar quinazoline and purine systems which are nearly perpendicular to one another. Seven distinct hydrogen-bonding interactions link the idelalisib, t-BuOH and water molecules into a complex chain structure with the topology of a 2,3,4,5-connected 4-nodal net having the point symbol (3.4.52.62)(3.4.52.64.72)(3.5.6)(5).http://scripts.iucr.org/cgi-bin/paper?S2056989019002743crystal structurehydrogen bondinghydratesolvatepharmaceuticals |
| spellingShingle | Sven Nerdinger Marijan Stefinovic Frank Richter Jacek Olma Michal Brysz Tracy Walker Volker Kahlenberg Thomas Gelbrich Crystal structure of idelalisib tert-butanol monosolvate dihydrate Acta Crystallographica Section E: Crystallographic Communications crystal structure hydrogen bonding hydrate solvate pharmaceuticals |
| title | Crystal structure of idelalisib tert-butanol monosolvate dihydrate |
| title_full | Crystal structure of idelalisib tert-butanol monosolvate dihydrate |
| title_fullStr | Crystal structure of idelalisib tert-butanol monosolvate dihydrate |
| title_full_unstemmed | Crystal structure of idelalisib tert-butanol monosolvate dihydrate |
| title_short | Crystal structure of idelalisib tert-butanol monosolvate dihydrate |
| title_sort | crystal structure of idelalisib tert butanol monosolvate dihydrate |
| topic | crystal structure hydrogen bonding hydrate solvate pharmaceuticals |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989019002743 |
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