4′-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
The title compound, C14H10Cl4O4S, is an intermediate in the synthesis of the PCB sulfate monoester of 4′-chloro-biphenyl-4-ol. Both the sulfate monoester and 4′-chloro-biphenyl-4-ol are metabolites of PCB 3 (4-chlorobiphenyl). There are two molecules with different conformations...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2008-12-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536808038865 |
| _version_ | 1818322153615917056 |
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| author | Hans-Joachim Lehmler Larry W. Robertson Sean Parkin Xueshu Li |
| author_facet | Hans-Joachim Lehmler Larry W. Robertson Sean Parkin Xueshu Li |
| author_sort | Hans-Joachim Lehmler |
| collection | DOAJ |
| description | The title compound, C14H10Cl4O4S, is an intermediate in the synthesis of the PCB sulfate monoester of 4′-chloro-biphenyl-4-ol. Both the sulfate monoester and 4′-chloro-biphenyl-4-ol are metabolites of PCB 3 (4-chlorobiphenyl). There are two molecules with different conformations in the asymmetric unit. The solid state dihedral angles between the benzene rings are 18.52 (10) and 41.84 (16)° in the two molecules, whereas the dihedral angles between the least-squares plane of the sulfated benzene ring and O—S (Ar—C—O—S) are 66.2 (3) and 89.3 (3)°. The crystal was an inversion twin with a refined component fraction of 0.44 (7). |
| first_indexed | 2024-12-13T10:52:16Z |
| format | Article |
| id | doaj.art-ede64cc5301c47d9ae4fe0762ef61a91 |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-13T10:52:16Z |
| publishDate | 2008-12-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-ede64cc5301c47d9ae4fe0762ef61a912022-12-21T23:49:46ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682008-12-016412o2464o246410.1107/S16005368080388654′-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfateHans-Joachim LehmlerLarry W. RobertsonSean ParkinXueshu LiThe title compound, C14H10Cl4O4S, is an intermediate in the synthesis of the PCB sulfate monoester of 4′-chloro-biphenyl-4-ol. Both the sulfate monoester and 4′-chloro-biphenyl-4-ol are metabolites of PCB 3 (4-chlorobiphenyl). There are two molecules with different conformations in the asymmetric unit. The solid state dihedral angles between the benzene rings are 18.52 (10) and 41.84 (16)° in the two molecules, whereas the dihedral angles between the least-squares plane of the sulfated benzene ring and O—S (Ar—C—O—S) are 66.2 (3) and 89.3 (3)°. The crystal was an inversion twin with a refined component fraction of 0.44 (7).http://scripts.iucr.org/cgi-bin/paper?S1600536808038865 |
| spellingShingle | Hans-Joachim Lehmler Larry W. Robertson Sean Parkin Xueshu Li 4′-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate Acta Crystallographica Section E |
| title | 4′-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate |
| title_full | 4′-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate |
| title_fullStr | 4′-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate |
| title_full_unstemmed | 4′-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate |
| title_short | 4′-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate |
| title_sort | 4 8242 chlorobiphenyl 4 yl 2 2 2 trichloroethyl sulfate |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536808038865 |
| work_keys_str_mv | AT hansjoachimlehmler 48242chlorobiphenyl4yl222trichloroethylsulfate AT larrywrobertson 48242chlorobiphenyl4yl222trichloroethylsulfate AT seanparkin 48242chlorobiphenyl4yl222trichloroethylsulfate AT xueshuli 48242chlorobiphenyl4yl222trichloroethylsulfate |