Methylnaltrexone bromide methanol monosolvate

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...

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Main Authors: Xinbo Zhou, Song Li, Zhibing Zheng, Xu Cai, Guoqing Li
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
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spelling doaj-00d5243ea6274a06afa6013e8e67764c2020-11-25T00:50:21ZengInternational 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
collection DOAJ
language English
format Article
sources DOAJ
author Xinbo Zhou
Song Li
Zhibing Zheng
Xu Cai
Guoqing Li
spellingShingle Xinbo Zhou
Song Li
Zhibing Zheng
Xu Cai
Guoqing Li
Methylnaltrexone bromide methanol monosolvate
Acta Crystallographica Section E
author_facet Xinbo Zhou
Song Li
Zhibing Zheng
Xu Cai
Guoqing Li
author_sort Xinbo Zhou
title Methylnaltrexone bromide methanol monosolvate
title_short Methylnaltrexone bromide methanol monosolvate
title_full Methylnaltrexone bromide methanol monosolvate
title_fullStr Methylnaltrexone bromide methanol monosolvate
title_full_unstemmed Methylnaltrexone bromide methanol monosolvate
title_sort methylnaltrexone bromide methanol monosolvate
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2012-03-01
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.
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
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