tert-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate
In the title compound, C17H19NO3, which was obtained by oxidation of the corresponding pyridine derivative, the dihedral angle between the benzene and the pyridine rings is 68.2 (1)°. In the crystal, C—H...O hydrogen bonds to carboxyl and N-oxide O-atom acceptors gives a cyclic dimer substructure wi...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2016-01-01
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| Series: | IUCrData |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2414314615024906 |
| _version_ | 1828908219063336960 |
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| author | Gerhard Laus Volker Kahlenberg Sven Nerdinger Frank Richter Herwig Schottenberger |
| author_facet | Gerhard Laus Volker Kahlenberg Sven Nerdinger Frank Richter Herwig Schottenberger |
| author_sort | Gerhard Laus |
| collection | DOAJ |
| description | In the title compound, C17H19NO3, which was obtained by oxidation of the corresponding pyridine derivative, the dihedral angle between the benzene and the pyridine rings is 68.2 (1)°. In the crystal, C—H...O hydrogen bonds to carboxyl and N-oxide O-atom acceptors gives a cyclic dimer substructure with an R22(18) motif which is extended into a undulating sheet structure lying parallel to (100) through weak C—H...Ooxide hydrogen bonds. Also present are π–π ring interactions [ring centroid separation = 3.561 (2) Å]. |
| first_indexed | 2024-12-13T18:06:28Z |
| format | Article |
| id | doaj.art-7f8e3e589aa64066a0935b5fe3b618af |
| institution | Directory Open Access Journal |
| issn | 2414-3146 |
| language | English |
| last_indexed | 2024-12-13T18:06:28Z |
| publishDate | 2016-01-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrData |
| spelling | doaj.art-7f8e3e589aa64066a0935b5fe3b618af2022-12-21T23:36:03ZengInternational Union of CrystallographyIUCrData2414-31462016-01-0111x15249010.1107/S2414314615024906zs2359tert-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoateGerhard Laus0Volker Kahlenberg1Sven Nerdinger2Frank Richter3Herwig Schottenberger4University of Innsbruck, Faculty of Chemistry and Pharmacy, Innrain 80, 6020 Innsbruck, AustriaUniversity of Innsbruck, Institute of Mineralogy and Petrography, Innrain 52, 6020 Innsbruck, AustriaSandoz GmbH, Biochemiestrasse 10, 6250 Kundl, AustriaSandoz GmbH, Biochemiestrasse 10, 6250 Kundl, AustriaUniversity of Innsbruck, Faculty of Chemistry and Pharmacy, Innrain 80, 6020 Innsbruck, AustriaIn the title compound, C17H19NO3, which was obtained by oxidation of the corresponding pyridine derivative, the dihedral angle between the benzene and the pyridine rings is 68.2 (1)°. In the crystal, C—H...O hydrogen bonds to carboxyl and N-oxide O-atom acceptors gives a cyclic dimer substructure with an R22(18) motif which is extended into a undulating sheet structure lying parallel to (100) through weak C—H...Ooxide hydrogen bonds. Also present are π–π ring interactions [ring centroid separation = 3.561 (2) Å].http://scripts.iucr.org/cgi-bin/paper?S2414314615024906crystal structurehydrogen bondingN-oxideπ–π ring interactionslumacaftor |
| spellingShingle | Gerhard Laus Volker Kahlenberg Sven Nerdinger Frank Richter Herwig Schottenberger tert-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate IUCrData crystal structure hydrogen bonding N-oxide π–π ring interactions lumacaftor |
| title | tert-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate |
| title_full | tert-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate |
| title_fullStr | tert-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate |
| title_full_unstemmed | tert-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate |
| title_short | tert-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate |
| title_sort | tert butyl 3 3 methyl 1 oxidopyridin 1 ium 2 yl benzoate |
| topic | crystal structure hydrogen bonding N-oxide π–π ring interactions lumacaftor |
| url | http://scripts.iucr.org/cgi-bin/paper?S2414314615024906 |
| work_keys_str_mv | AT gerhardlaus tertbutyl33methyl1oxidopyridin1ium2ylbenzoate AT volkerkahlenberg tertbutyl33methyl1oxidopyridin1ium2ylbenzoate AT svennerdinger tertbutyl33methyl1oxidopyridin1ium2ylbenzoate AT frankrichter tertbutyl33methyl1oxidopyridin1ium2ylbenzoate AT herwigschottenberger tertbutyl33methyl1oxidopyridin1ium2ylbenzoate |