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13-(N,N-Dimethylamino)micheliolide 0.08-hydrate
The title compound, C(17)H(27)NO(3)·0.08H(2)O {sytematic name: (3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one 0.08-hydrate}, exhibits intramolecular O—H⋯O hydrogen bonding to form a ring of graph-set motif S(6)....
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3885054/ https://www.ncbi.nlm.nih.gov/pubmed/24454230 http://dx.doi.org/10.1107/S1600536813030304 |
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author | Bommagani, Shobanbabu Penthala, Narsimha Reddy Janganati, Venumadhav Parkin, Sean Crooks, Peter A. |
author_facet | Bommagani, Shobanbabu Penthala, Narsimha Reddy Janganati, Venumadhav Parkin, Sean Crooks, Peter A. |
author_sort | Bommagani, Shobanbabu |
collection | PubMed |
description | The title compound, C(17)H(27)NO(3)·0.08H(2)O {sytematic name: (3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one 0.08-hydrate}, exhibits intramolecular O—H⋯O hydrogen bonding to form a ring of graph-set motif S(6). As well as this intramolecular hydrogen bond with the lactone-ring O atom, the hydroxy H atom forms an O—H⋯O hydrogen bond to the low-occupancy partial water molecule [occupancy = 0.078 (2)]. The water molecule is correlated with disorder of the N(CH(3))(2) group [major–minor occupancy factors are 0.922 (2):0.078 (2)]. The dihedral angle between the mean planes of the trans-fused seven-membered ring and the lactone ring is 4.42 (9)°. |
format | Online Article Text |
id | pubmed-3885054 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-38850542014-01-17 13-(N,N-Dimethylamino)micheliolide 0.08-hydrate Bommagani, Shobanbabu Penthala, Narsimha Reddy Janganati, Venumadhav Parkin, Sean Crooks, Peter A. Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(17)H(27)NO(3)·0.08H(2)O {sytematic name: (3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one 0.08-hydrate}, exhibits intramolecular O—H⋯O hydrogen bonding to form a ring of graph-set motif S(6). As well as this intramolecular hydrogen bond with the lactone-ring O atom, the hydroxy H atom forms an O—H⋯O hydrogen bond to the low-occupancy partial water molecule [occupancy = 0.078 (2)]. The water molecule is correlated with disorder of the N(CH(3))(2) group [major–minor occupancy factors are 0.922 (2):0.078 (2)]. The dihedral angle between the mean planes of the trans-fused seven-membered ring and the lactone ring is 4.42 (9)°. International Union of Crystallography 2013-11-20 /pmc/articles/PMC3885054/ /pubmed/24454230 http://dx.doi.org/10.1107/S1600536813030304 Text en © Bommagani et al. 2013 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 Bommagani, Shobanbabu Penthala, Narsimha Reddy Janganati, Venumadhav Parkin, Sean Crooks, Peter A. 13-(N,N-Dimethylamino)micheliolide 0.08-hydrate |
title | 13-(N,N-Dimethylamino)micheliolide 0.08-hydrate |
title_full | 13-(N,N-Dimethylamino)micheliolide 0.08-hydrate |
title_fullStr | 13-(N,N-Dimethylamino)micheliolide 0.08-hydrate |
title_full_unstemmed | 13-(N,N-Dimethylamino)micheliolide 0.08-hydrate |
title_short | 13-(N,N-Dimethylamino)micheliolide 0.08-hydrate |
title_sort | 13-(n,n-dimethylamino)micheliolide 0.08-hydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3885054/ https://www.ncbi.nlm.nih.gov/pubmed/24454230 http://dx.doi.org/10.1107/S1600536813030304 |
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