Methylnaltrexone bromide methanol monosolvate
In the title compound [systematic name: (4R,4aS,7aR,12bS)-3-cyclopropylmethyl-4a,9-hydroxy-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide methanol monosolvate], C21H26NO4+·Br−·CH3OH, two of the three six-membered rin...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2012-03-01
|
| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536812005545 |
| _version_ | 1818958763808260096 |
|---|---|
| author | Xinbo Zhou Song Li Zhibing Zheng Xu Cai Guoqing Li |
| author_facet | Xinbo Zhou Song Li Zhibing Zheng Xu Cai Guoqing Li |
| author_sort | Xinbo Zhou |
| collection | DOAJ |
| description | In the title compound [systematic name: (4R,4aS,7aR,12bS)-3-cyclopropylmethyl-4a,9-hydroxy-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide methanol monosolvate], C21H26NO4+·Br−·CH3OH, two of the three six-membered rings adopt chair conformations while the third, which contains a C=C double bond, adopts an approximate half-boat conformation. The 2,3-dihydrofuran ring adopts an envelope conformation. In the crystal, the components are linked by O—H...O and O—H...Br hydrogen bonds. The absolute stereochemistry was inferred from one of the starting materials. |
| first_indexed | 2024-12-20T11:30:55Z |
| format | Article |
| id | doaj.art-00d5243ea6274a06afa6013e8e67764c |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-20T11:30:55Z |
| publishDate | 2012-03-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-00d5243ea6274a06afa6013e8e67764c2022-12-21T19:42:14ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682012-03-01683o827o82710.1107/S1600536812005545Methylnaltrexone bromide methanol monosolvateXinbo ZhouSong LiZhibing ZhengXu CaiGuoqing LiIn the title compound [systematic name: (4R,4aS,7aR,12bS)-3-cyclopropylmethyl-4a,9-hydroxy-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide methanol monosolvate], C21H26NO4+·Br−·CH3OH, two of the three six-membered rings adopt chair conformations while the third, which contains a C=C double bond, adopts an approximate half-boat conformation. The 2,3-dihydrofuran ring adopts an envelope conformation. In the crystal, the components are linked by O—H...O and O—H...Br hydrogen bonds. The absolute stereochemistry was inferred from one of the starting materials.http://scripts.iucr.org/cgi-bin/paper?S1600536812005545 |
| spellingShingle | Xinbo Zhou Song Li Zhibing Zheng Xu Cai Guoqing Li Methylnaltrexone bromide methanol monosolvate Acta Crystallographica Section E |
| title | Methylnaltrexone bromide methanol monosolvate |
| title_full | Methylnaltrexone bromide methanol monosolvate |
| title_fullStr | Methylnaltrexone bromide methanol monosolvate |
| title_full_unstemmed | Methylnaltrexone bromide methanol monosolvate |
| title_short | Methylnaltrexone bromide methanol monosolvate |
| title_sort | methylnaltrexone bromide methanol monosolvate |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536812005545 |
| work_keys_str_mv | AT xinbozhou methylnaltrexonebromidemethanolmonosolvate AT songli methylnaltrexonebromidemethanolmonosolvate AT zhibingzheng methylnaltrexonebromidemethanolmonosolvate AT xucai methylnaltrexonebromidemethanolmonosolvate AT guoqingli methylnaltrexonebromidemethanolmonosolvate |