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Dimethyl­ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa­hydro-1H-xanthen-9-yl)cyclo­hex-1-enolate 9-(2-hydr­oxy-4,4-dimethyl-6-oxocyclo­hex-1-en­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate

The main mol­ecule of the title compound, C(2)H(8)N(+)·C(25)H(31)O(5) (−)·C(25)H(32)O(5)·0.5C(6)H(14)·H(2)O, exists as two crystallographically independent mol­ecules, the hydr­oxy group of one being deprotonated. The pyran rings of both independent units adopt boat conformations. One of the two cyc...

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Autores principales: Hasanudin, Noorhafizah, Abdul Rahim, Aisyah Saad, Muhamad Salhimi, Salizawati, Goh, Jia Hao, Fun, Hoong-Kun
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979890/
https://www.ncbi.nlm.nih.gov/pubmed/21579881
http://dx.doi.org/10.1107/S1600536810003107
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author Hasanudin, Noorhafizah
Abdul Rahim, Aisyah Saad
Muhamad Salhimi, Salizawati
Goh, Jia Hao
Fun, Hoong-Kun
author_facet Hasanudin, Noorhafizah
Abdul Rahim, Aisyah Saad
Muhamad Salhimi, Salizawati
Goh, Jia Hao
Fun, Hoong-Kun
author_sort Hasanudin, Noorhafizah
collection PubMed
description The main mol­ecule of the title compound, C(2)H(8)N(+)·C(25)H(31)O(5) (−)·C(25)H(32)O(5)·0.5C(6)H(14)·H(2)O, exists as two crystallographically independent mol­ecules, the hydr­oxy group of one being deprotonated. The pyran rings of both independent units adopt boat conformations. One of the two cyclo­hexene rings of the xanthene unit adopts an envelope conformation whereas the other is in a half-chair conformation. The cyclo­hexene ring attached to the xanthene unit adopts an envelope conformation. The n-hexane solvent mol­ecule is disordered about a crystallographic glide plane and the symmetry-independent components are again disordered over two positions, each with an occupancy of 0.25. In the crystal structure, the xanthene derivatives are linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional network with channels along the a axis. The dimethyl­ammonium cations and water mol­ecules lie in small channels and are linked to the framework via O—H.·O and N—H⋯O hydrogen bonds. The n-hexane solvent mol­ecules occupy large channels.
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spelling pubmed-29798902010-12-30 Dimethyl­ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa­hydro-1H-xanthen-9-yl)cyclo­hex-1-enolate 9-(2-hydr­oxy-4,4-dimethyl-6-oxocyclo­hex-1-en­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate Hasanudin, Noorhafizah Abdul Rahim, Aisyah Saad Muhamad Salhimi, Salizawati Goh, Jia Hao Fun, Hoong-Kun Acta Crystallogr Sect E Struct Rep Online Organic Papers The main mol­ecule of the title compound, C(2)H(8)N(+)·C(25)H(31)O(5) (−)·C(25)H(32)O(5)·0.5C(6)H(14)·H(2)O, exists as two crystallographically independent mol­ecules, the hydr­oxy group of one being deprotonated. The pyran rings of both independent units adopt boat conformations. One of the two cyclo­hexene rings of the xanthene unit adopts an envelope conformation whereas the other is in a half-chair conformation. The cyclo­hexene ring attached to the xanthene unit adopts an envelope conformation. The n-hexane solvent mol­ecule is disordered about a crystallographic glide plane and the symmetry-independent components are again disordered over two positions, each with an occupancy of 0.25. In the crystal structure, the xanthene derivatives are linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional network with channels along the a axis. The dimethyl­ammonium cations and water mol­ecules lie in small channels and are linked to the framework via O—H.·O and N—H⋯O hydrogen bonds. The n-hexane solvent mol­ecules occupy large channels. International Union of Crystallography 2010-01-30 /pmc/articles/PMC2979890/ /pubmed/21579881 http://dx.doi.org/10.1107/S1600536810003107 Text en © Hasanudin et al. 2010 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Hasanudin, Noorhafizah
Abdul Rahim, Aisyah Saad
Muhamad Salhimi, Salizawati
Goh, Jia Hao
Fun, Hoong-Kun
Dimethyl­ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa­hydro-1H-xanthen-9-yl)cyclo­hex-1-enolate 9-(2-hydr­oxy-4,4-dimethyl-6-oxocyclo­hex-1-en­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate
title Dimethyl­ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa­hydro-1H-xanthen-9-yl)cyclo­hex-1-enolate 9-(2-hydr­oxy-4,4-dimethyl-6-oxocyclo­hex-1-en­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate
title_full Dimethyl­ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa­hydro-1H-xanthen-9-yl)cyclo­hex-1-enolate 9-(2-hydr­oxy-4,4-dimethyl-6-oxocyclo­hex-1-en­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate
title_fullStr Dimethyl­ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa­hydro-1H-xanthen-9-yl)cyclo­hex-1-enolate 9-(2-hydr­oxy-4,4-dimethyl-6-oxocyclo­hex-1-en­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate
title_full_unstemmed Dimethyl­ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa­hydro-1H-xanthen-9-yl)cyclo­hex-1-enolate 9-(2-hydr­oxy-4,4-dimethyl-6-oxocyclo­hex-1-en­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate
title_short Dimethyl­ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa­hydro-1H-xanthen-9-yl)cyclo­hex-1-enolate 9-(2-hydr­oxy-4,4-dimethyl-6-oxocyclo­hex-1-en­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate
title_sort dimethyl­ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa­hydro-1h-xanthen-9-yl)cyclo­hex-1-enolate 9-(2-hydr­oxy-4,4-dimethyl-6-oxocyclo­hex-1-en­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1h-xanthene-1,8(2h)-dione n-hexane hemisolvate monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979890/
https://www.ncbi.nlm.nih.gov/pubmed/21579881
http://dx.doi.org/10.1107/S1600536810003107
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