4-[(3-Benzamido­methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazin-7-yl)carbon­yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate

The asymmetric unit of the title compound, C(27)H(21)N(7)O(4)S·0.06H(2)O, contains four syndone mol­ecules and a water mol­ecule with a site occupancy of 0.25. In two of the syndone mol­ecules, three atoms in a terminal phenyl ring are disordered over two sets of sites, with occupancy ratios of 0.50...

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Autores principales: Fun, Hoong-Kun, Hemamalini, Madhukar, Nithinchandra, Kalluraya, Balakrishna
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3050302/
https://www.ncbi.nlm.nih.gov/pubmed/21522639
http://dx.doi.org/10.1107/S1600536810049998
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author Fun, Hoong-Kun
Hemamalini, Madhukar
Nithinchandra,
Kalluraya, Balakrishna
author_facet Fun, Hoong-Kun
Hemamalini, Madhukar
Nithinchandra,
Kalluraya, Balakrishna
author_sort Fun, Hoong-Kun
collection PubMed
description The asymmetric unit of the title compound, C(27)H(21)N(7)O(4)S·0.06H(2)O, contains four syndone mol­ecules and a water mol­ecule with a site occupancy of 0.25. In two of the syndone mol­ecules, three atoms in a terminal phenyl ring are disordered over two sets of sites, with occupancy ratios of 0.500 (18):0.500 (18) and 0.512 (17):0.488 (17). The dihedral angles between terminal phenyl rings for the syndone mol­ecules are 23.3 (4), 45.57 (16), 68.46 (16) and 56.5 (3)°. In the crystal, mol­ecules are connected via N—H⋯N, N—H⋯O, O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds, forming a three-dimensional network.
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spelling pubmed-30503022011-04-26 4-[(3-Benzamido­methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazin-7-yl)carbon­yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate Fun, Hoong-Kun Hemamalini, Madhukar Nithinchandra, Kalluraya, Balakrishna Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(27)H(21)N(7)O(4)S·0.06H(2)O, contains four syndone mol­ecules and a water mol­ecule with a site occupancy of 0.25. In two of the syndone mol­ecules, three atoms in a terminal phenyl ring are disordered over two sets of sites, with occupancy ratios of 0.500 (18):0.500 (18) and 0.512 (17):0.488 (17). The dihedral angles between terminal phenyl rings for the syndone mol­ecules are 23.3 (4), 45.57 (16), 68.46 (16) and 56.5 (3)°. In the crystal, mol­ecules are connected via N—H⋯N, N—H⋯O, O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds, forming a three-dimensional network. International Union of Crystallography 2010-12-15 /pmc/articles/PMC3050302/ /pubmed/21522639 http://dx.doi.org/10.1107/S1600536810049998 Text en © Fun et al. 2011 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
Fun, Hoong-Kun
Hemamalini, Madhukar
Nithinchandra,
Kalluraya, Balakrishna
4-[(3-Benzamido­methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazin-7-yl)carbon­yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
title 4-[(3-Benzamido­methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazin-7-yl)carbon­yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
title_full 4-[(3-Benzamido­methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazin-7-yl)carbon­yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
title_fullStr 4-[(3-Benzamido­methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazin-7-yl)carbon­yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
title_full_unstemmed 4-[(3-Benzamido­methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazin-7-yl)carbon­yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
title_short 4-[(3-Benzamido­methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazin-7-yl)carbon­yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
title_sort 4-[(3-benzamido­methyl-6-phenyl-6,7-dihydro-5h-1,2,4-triazolo[3,4-b][1,3,4]thia­diazin-7-yl)carbon­yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3050302/
https://www.ncbi.nlm.nih.gov/pubmed/21522639
http://dx.doi.org/10.1107/S1600536810049998
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AT hemamalinimadhukar 43benzamidomethyl6phenyl67dihydro5h124triazolo34b134thiadiazin7ylcarbonyl3phenyl123oxadiazol3ium5olate006hydrate
AT nithinchandra 43benzamidomethyl6phenyl67dihydro5h124triazolo34b134thiadiazin7ylcarbonyl3phenyl123oxadiazol3ium5olate006hydrate
AT kallurayabalakrishna 43benzamidomethyl6phenyl67dihydro5h124triazolo34b134thiadiazin7ylcarbonyl3phenyl123oxadiazol3ium5olate006hydrate

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