Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one)
The crystal structure of the title compound – meso-C26H24N2O2S2 with two stereocenters – has half the molecule in the asymmetric unit with the other half generated by a crystallographic center of inversion. The thiazine ring is in a conformation that is between half-chair and envelope [θ = 52.51 (17...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2018-10-01
|
| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989018013397 |
| _version_ | 1818958969609125888 |
|---|---|
| author | Hemant P. Yennawar Quentin J. Moyer Lee J. Silverberg |
| author_facet | Hemant P. Yennawar Quentin J. Moyer Lee J. Silverberg |
| author_sort | Hemant P. Yennawar |
| collection | DOAJ |
| description | The crystal structure of the title compound – meso-C26H24N2O2S2 with two stereocenters – has half the molecule in the asymmetric unit with the other half generated by a crystallographic center of inversion. The thiazine ring is in a conformation that is between half-chair and envelope [θ = 52.51 (17)°]. The phenyl ring on the 2-carbon atom of the thiazine ring is pseudo-axial. The central phenyl ring of the molecule is close to orthogonal to the phenyl rings on either side with an angle of 76.85 (11)° between those planes. In the crystal, pairwise, weak C—H...O hydrogen bonds between the central phenyl ring and the oxygen atoms of neighboring molecules result in continuous strips propagating along the a-axis direction. Hydrophobic interactions of the C—H...π type are also observed. |
| first_indexed | 2024-12-20T11:34:11Z |
| format | Article |
| id | doaj.art-e1d04d31a69841bbbff429e234b70d67 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-20T11:34:11Z |
| publishDate | 2018-10-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-e1d04d31a69841bbbff429e234b70d672022-12-21T19:42:11ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902018-10-0174101497149910.1107/S2056989018013397hb7772Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one)Hemant P. Yennawar0Quentin J. Moyer1Lee J. Silverberg2Department of Biochemistry and Molecular Biology, Pennsylvania State University, University Park PA 16802 , USAPennsylvania State University, Schuylkill Campus, 200 University Drive, Schuylkill Haven, PA 17972, USAPennsylvania State University, Schuylkill Campus, 200 University Drive, Schuylkill Haven, PA 17972, USAThe crystal structure of the title compound – meso-C26H24N2O2S2 with two stereocenters – has half the molecule in the asymmetric unit with the other half generated by a crystallographic center of inversion. The thiazine ring is in a conformation that is between half-chair and envelope [θ = 52.51 (17)°]. The phenyl ring on the 2-carbon atom of the thiazine ring is pseudo-axial. The central phenyl ring of the molecule is close to orthogonal to the phenyl rings on either side with an angle of 76.85 (11)° between those planes. In the crystal, pairwise, weak C—H...O hydrogen bonds between the central phenyl ring and the oxygen atoms of neighboring molecules result in continuous strips propagating along the a-axis direction. Hydrophobic interactions of the C—H...π type are also observed.http://scripts.iucr.org/cgi-bin/paper?S2056989018013397crystal structurebis-thiazinoneC—H...O and C—H...π interactionsmeso structure |
| spellingShingle | Hemant P. Yennawar Quentin J. Moyer Lee J. Silverberg Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) Acta Crystallographica Section E: Crystallographic Communications crystal structure bis-thiazinone C—H...O and C—H...π interactions meso structure |
| title | Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
| title_full | Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
| title_fullStr | Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
| title_full_unstemmed | Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
| title_short | Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
| title_sort | crystal structure of meso 3 3 1 4 phenylene bis 2 phenyl 2 3 5 6 tetrahydro 4h 1 3 thiazin 4 one |
| topic | crystal structure bis-thiazinone C—H...O and C—H...π interactions meso structure |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989018013397 |
| work_keys_str_mv | AT hemantpyennawar crystalstructureofmeso3314phenylenebis2phenyl2356tetrahydro4h13thiazin4one AT quentinjmoyer crystalstructureofmeso3314phenylenebis2phenyl2356tetrahydro4h13thiazin4one AT leejsilverberg crystalstructureofmeso3314phenylenebis2phenyl2356tetrahydro4h13thiazin4one |