6-Bromo-2-methylsulfanyl-1,3-benzothiazole
The title molecule, C8H6BrNS2, is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thiazole rings. The values of the geometry-based index of aromaticity (HOMA) and the nucleus-independent chemical shift (NICS) for the two cyclic fragments of the titl...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2011-12-01
|
| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S160053681105015X |
| _version_ | 1831672365484867584 |
|---|---|
| author | Michał A. Dobrowolski Marta Struga Daniel Szulczyk |
| author_facet | Michał A. Dobrowolski Marta Struga Daniel Szulczyk |
| author_sort | Michał A. Dobrowolski |
| collection | DOAJ |
| description | The title molecule, C8H6BrNS2, is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thiazole rings. The values of the geometry-based index of aromaticity (HOMA) and the nucleus-independent chemical shift (NICS) for the two cyclic fragments of the title molecule are 0.95 and −9.61, respectively, for the benzene ring, and 0.69 and −7.71, respectively, for the thiazole ring. They show that the benzene ring exhibits substantially higher cyclic π-electron delocalization than the thiazole ring. Comparison with other similar benzothiazole fragments reveals a similar trend. |
| first_indexed | 2024-12-19T23:51:41Z |
| format | Article |
| id | doaj.art-d202f50429e6412e96cc45e8174eec5e |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-19T23:51:41Z |
| publishDate | 2011-12-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-d202f50429e6412e96cc45e8174eec5e2022-12-21T20:01:08ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682011-12-016712o3446o344710.1107/S160053681105015X6-Bromo-2-methylsulfanyl-1,3-benzothiazoleMichał A. DobrowolskiMarta StrugaDaniel SzulczykThe title molecule, C8H6BrNS2, is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thiazole rings. The values of the geometry-based index of aromaticity (HOMA) and the nucleus-independent chemical shift (NICS) for the two cyclic fragments of the title molecule are 0.95 and −9.61, respectively, for the benzene ring, and 0.69 and −7.71, respectively, for the thiazole ring. They show that the benzene ring exhibits substantially higher cyclic π-electron delocalization than the thiazole ring. Comparison with other similar benzothiazole fragments reveals a similar trend.http://scripts.iucr.org/cgi-bin/paper?S160053681105015X |
| spellingShingle | Michał A. Dobrowolski Marta Struga Daniel Szulczyk 6-Bromo-2-methylsulfanyl-1,3-benzothiazole Acta Crystallographica Section E |
| title | 6-Bromo-2-methylsulfanyl-1,3-benzothiazole |
| title_full | 6-Bromo-2-methylsulfanyl-1,3-benzothiazole |
| title_fullStr | 6-Bromo-2-methylsulfanyl-1,3-benzothiazole |
| title_full_unstemmed | 6-Bromo-2-methylsulfanyl-1,3-benzothiazole |
| title_short | 6-Bromo-2-methylsulfanyl-1,3-benzothiazole |
| title_sort | 6 bromo 2 methylsulfanyl 1 3 benzothiazole |
| url | http://scripts.iucr.org/cgi-bin/paper?S160053681105015X |
| work_keys_str_mv | AT michaamp322adobrowolski 6bromo2methylsulfanyl13benzothiazole AT martastruga 6bromo2methylsulfanyl13benzothiazole AT danielszulczyk 6bromo2methylsulfanyl13benzothiazole |