Crystal structure of 4-methylsulfanyl-2-(2H-tetrazol-2-yl)pyrimidine
The title compound, C6H6N6S, crystallized with two independent molecules (A and B) in the asymmetric unit. The conformation of the two molecules differs slightly. While the tetrazole ring is inclined to the pyrimidene ring by 5.48 (7) and 4.24 (7)° in molecules A and B, respectively, the N—C—S—C tor...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2015-12-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989015023634 |
| _version_ | 1819004487783677952 |
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| author | Andreas Thomann Volker Huch Rolf W. Hartmann |
| author_facet | Andreas Thomann Volker Huch Rolf W. Hartmann |
| author_sort | Andreas Thomann |
| collection | DOAJ |
| description | The title compound, C6H6N6S, crystallized with two independent molecules (A and B) in the asymmetric unit. The conformation of the two molecules differs slightly. While the tetrazole ring is inclined to the pyrimidene ring by 5.48 (7) and 4.24 (7)° in molecules A and B, respectively, the N—C—S—C torsion angles of the thiomethyl groups differ by ca 180°. In the crystal, the A and B molecules are linked via a C—H...N hydrogen bond. They stack along the b-axis direction forming columns within which there are weak π–π interactions present [shortest inter-centroid distance = 3.6933 (13) Å]. |
| first_indexed | 2024-12-20T23:37:41Z |
| format | Article |
| id | doaj.art-73f9b3c8c481483c9ce5c440b8beddb7 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-20T23:37:41Z |
| publishDate | 2015-12-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-73f9b3c8c481483c9ce5c440b8beddb72022-12-21T19:23:10ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902015-12-017112o1051o105210.1107/S2056989015023634su5253Crystal structure of 4-methylsulfanyl-2-(2H-tetrazol-2-yl)pyrimidineAndreas Thomann0Volker Huch1Rolf W. Hartmann2Helmholtz-Institute for Pharmaceutical Research Saarland (HIPS), Department for Drug Design and Optimization (DDOP), Saarland University, Campus E8.1, D-66123 Saarbruecken, GermanyDepartment of Inorganic Chemistry, Saarland University, Campus B2.2, D-66123 Saarbruecken, GermanyHelmholtz-Institute for Pharmaceutical Research Saarland (HIPS), Department for Drug Design and Optimization (DDOP), Saarland University, Campus E8.1, D-66123 Saarbruecken, GermanyThe title compound, C6H6N6S, crystallized with two independent molecules (A and B) in the asymmetric unit. The conformation of the two molecules differs slightly. While the tetrazole ring is inclined to the pyrimidene ring by 5.48 (7) and 4.24 (7)° in molecules A and B, respectively, the N—C—S—C torsion angles of the thiomethyl groups differ by ca 180°. In the crystal, the A and B molecules are linked via a C—H...N hydrogen bond. They stack along the b-axis direction forming columns within which there are weak π–π interactions present [shortest inter-centroid distance = 3.6933 (13) Å].http://scripts.iucr.org/cgi-bin/paper?S2056989015023634crystal structuretetrazolepyrimidinethioheterocylesSNAr reactionsπ–π interactions |
| spellingShingle | Andreas Thomann Volker Huch Rolf W. Hartmann Crystal structure of 4-methylsulfanyl-2-(2H-tetrazol-2-yl)pyrimidine Acta Crystallographica Section E: Crystallographic Communications crystal structure tetrazole pyrimidine thio heterocyles SNAr reactions π–π interactions |
| title | Crystal structure of 4-methylsulfanyl-2-(2H-tetrazol-2-yl)pyrimidine |
| title_full | Crystal structure of 4-methylsulfanyl-2-(2H-tetrazol-2-yl)pyrimidine |
| title_fullStr | Crystal structure of 4-methylsulfanyl-2-(2H-tetrazol-2-yl)pyrimidine |
| title_full_unstemmed | Crystal structure of 4-methylsulfanyl-2-(2H-tetrazol-2-yl)pyrimidine |
| title_short | Crystal structure of 4-methylsulfanyl-2-(2H-tetrazol-2-yl)pyrimidine |
| title_sort | crystal structure of 4 methylsulfanyl 2 2h tetrazol 2 yl pyrimidine |
| topic | crystal structure tetrazole pyrimidine thio heterocyles SNAr reactions π–π interactions |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989015023634 |
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