2-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-one
In the title ebselen derivative, C14H11NOSe, the nine-membered benzisoselenazolyl ring system is approximately planar (r.m.s. deviation = 0.021 Å). The dihedral angle between its mean plane and that of the 3-methylphenyl ring is 5.37 (11)°. The five-membered isoselenazolyl ring is severely strained...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2017-04-01
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| Series: | IUCrData |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2414314617005326 |
| _version_ | 1818302983759200256 |
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| author | Liyun Wang Ying Xu Zhiqiang Guo Xuehong Wei |
| author_facet | Liyun Wang Ying Xu Zhiqiang Guo Xuehong Wei |
| author_sort | Liyun Wang |
| collection | DOAJ |
| description | In the title ebselen derivative, C14H11NOSe, the nine-membered benzisoselenazolyl ring system is approximately planar (r.m.s. deviation = 0.021 Å). The dihedral angle between its mean plane and that of the 3-methylphenyl ring is 5.37 (11)°. The five-membered isoselenazolyl ring is severely strained at the Se atom: Se—N = 1.889 (2) Å, Se—Car = 1.882 (3) Å and N—Se—Car = 83.30 (10)°. In the crystal, molecules are linked by C—H...O hydrogen bonds and short intermolecular Se...O contacts of 2.6917 (19) Å, forming chains along the c-axis direction. Neighbouring molecules are linked by offset π–π interactions [intercentroid distance = 3.535 (2) Å]. The chains are also linked by C—H...π interactions, forming a three-dimensional structure. |
| first_indexed | 2024-12-13T05:47:35Z |
| format | Article |
| id | doaj.art-b9e6d9bb25fe4e20b0d82e45b24b5e6b |
| institution | Directory Open Access Journal |
| issn | 2414-3146 |
| language | English |
| last_indexed | 2024-12-13T05:47:35Z |
| publishDate | 2017-04-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrData |
| spelling | doaj.art-b9e6d9bb25fe4e20b0d82e45b24b5e6b2022-12-21T23:57:37ZengInternational Union of CrystallographyIUCrData2414-31462017-04-0124x17053210.1107/S2414314617005326su41452-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-oneLiyun Wang0Ying Xu1Zhiqiang Guo2Xuehong Wei3School of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, People's Republic of ChinaSchool of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, People's Republic of ChinaScientific Instrument Center, Shanxi University, Taiyuan 030006, People's Republic of ChinaScientific Instrument Center, Shanxi University, Taiyuan 030006, People's Republic of ChinaIn the title ebselen derivative, C14H11NOSe, the nine-membered benzisoselenazolyl ring system is approximately planar (r.m.s. deviation = 0.021 Å). The dihedral angle between its mean plane and that of the 3-methylphenyl ring is 5.37 (11)°. The five-membered isoselenazolyl ring is severely strained at the Se atom: Se—N = 1.889 (2) Å, Se—Car = 1.882 (3) Å and N—Se—Car = 83.30 (10)°. In the crystal, molecules are linked by C—H...O hydrogen bonds and short intermolecular Se...O contacts of 2.6917 (19) Å, forming chains along the c-axis direction. Neighbouring molecules are linked by offset π–π interactions [intercentroid distance = 3.535 (2) Å]. The chains are also linked by C—H...π interactions, forming a three-dimensional structure.http://scripts.iucr.org/cgi-bin/paper?S2414314617005326crystal structureebselen analoguebenzisoselenazoleshort Se...O contactC—H...O hydrogen bondsoffset π–π interactions |
| spellingShingle | Liyun Wang Ying Xu Zhiqiang Guo Xuehong Wei 2-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-one IUCrData crystal structure ebselen analogue benzisoselenazole short Se...O contact C—H...O hydrogen bonds offset π–π interactions |
| title | 2-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-one |
| title_full | 2-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-one |
| title_fullStr | 2-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-one |
| title_full_unstemmed | 2-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-one |
| title_short | 2-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-one |
| title_sort | 2 3 methylphenyl 1 2 benzoselenazol 3 2h one |
| topic | crystal structure ebselen analogue benzisoselenazole short Se...O contact C—H...O hydrogen bonds offset π–π interactions |
| url | http://scripts.iucr.org/cgi-bin/paper?S2414314617005326 |
| work_keys_str_mv | AT liyunwang 23methylphenyl12benzoselenazol32hone AT yingxu 23methylphenyl12benzoselenazol32hone AT zhiqiangguo 23methylphenyl12benzoselenazol32hone AT xuehongwei 23methylphenyl12benzoselenazol32hone |