Crystal structure determination of rac-11′-(1-acetyl-1H-indazol-3-yl)-11′,11a′-di­hydro-10′H,17′H-spiro­[indene-2,18′-[5a,16b]methano­tri­indeno[1,2-b:1′,2′-d:2′′,1′′-g]oxocine]-1,3,10′,12′,17′(10a′H)-penta­one aceto­nitrile 1.5-solvate

The title compound, C(46)H(26)N(2)O(7)·1.5CH(3)CN, is the aldol condensation product of bindone with indazole-3-carbaldehyde followed by double inter­molecular cyclization. The asymmetric unit, which has monoclinic P2(1)/c symmetry, contains two independent mol­ecules of the title compound and three...

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Detalles Bibliográficos
Autores principales: Baranov, Mark, Vainer, Radion, Sigalov, Mark V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6176443/
https://www.ncbi.nlm.nih.gov/pubmed/30319797
http://dx.doi.org/10.1107/S2056989018011763
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author Baranov, Mark
Vainer, Radion
Sigalov, Mark V.
author_facet Baranov, Mark
Vainer, Radion
Sigalov, Mark V.
author_sort Baranov, Mark
collection PubMed
description The title compound, C(46)H(26)N(2)O(7)·1.5CH(3)CN, is the aldol condensation product of bindone with indazole-3-carbaldehyde followed by double inter­molecular cyclization. The asymmetric unit, which has monoclinic P2(1)/c symmetry, contains two independent mol­ecules of the title compound and three aceto­nitrile mol­ecules. The title mol­ecule comprises a central eight-membered ring, which contains an enol–ester, from which five arms extend. The arms exhibit inter­molecular inter­actions within the crystal lattice between mol­ecules of the title compound and with co-crystallized solvent mol­ecules (aceto­nitrile).
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spelling pubmed-61764432018-10-12 Crystal structure determination of rac-11′-(1-acetyl-1H-indazol-3-yl)-11′,11a′-di­hydro-10′H,17′H-spiro­[indene-2,18′-[5a,16b]methano­tri­indeno[1,2-b:1′,2′-d:2′′,1′′-g]oxocine]-1,3,10′,12′,17′(10a′H)-penta­one aceto­nitrile 1.5-solvate Baranov, Mark Vainer, Radion Sigalov, Mark V. Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(46)H(26)N(2)O(7)·1.5CH(3)CN, is the aldol condensation product of bindone with indazole-3-carbaldehyde followed by double inter­molecular cyclization. The asymmetric unit, which has monoclinic P2(1)/c symmetry, contains two independent mol­ecules of the title compound and three aceto­nitrile mol­ecules. The title mol­ecule comprises a central eight-membered ring, which contains an enol–ester, from which five arms extend. The arms exhibit inter­molecular inter­actions within the crystal lattice between mol­ecules of the title compound and with co-crystallized solvent mol­ecules (aceto­nitrile). International Union of Crystallography 2018-09-18 /pmc/articles/PMC6176443/ /pubmed/30319797 http://dx.doi.org/10.1107/S2056989018011763 Text en © Baranov et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Baranov, Mark
Vainer, Radion
Sigalov, Mark V.
Crystal structure determination of rac-11′-(1-acetyl-1H-indazol-3-yl)-11′,11a′-di­hydro-10′H,17′H-spiro­[indene-2,18′-[5a,16b]methano­tri­indeno[1,2-b:1′,2′-d:2′′,1′′-g]oxocine]-1,3,10′,12′,17′(10a′H)-penta­one aceto­nitrile 1.5-solvate
title Crystal structure determination of rac-11′-(1-acetyl-1H-indazol-3-yl)-11′,11a′-di­hydro-10′H,17′H-spiro­[indene-2,18′-[5a,16b]methano­tri­indeno[1,2-b:1′,2′-d:2′′,1′′-g]oxocine]-1,3,10′,12′,17′(10a′H)-penta­one aceto­nitrile 1.5-solvate
title_full Crystal structure determination of rac-11′-(1-acetyl-1H-indazol-3-yl)-11′,11a′-di­hydro-10′H,17′H-spiro­[indene-2,18′-[5a,16b]methano­tri­indeno[1,2-b:1′,2′-d:2′′,1′′-g]oxocine]-1,3,10′,12′,17′(10a′H)-penta­one aceto­nitrile 1.5-solvate
title_fullStr Crystal structure determination of rac-11′-(1-acetyl-1H-indazol-3-yl)-11′,11a′-di­hydro-10′H,17′H-spiro­[indene-2,18′-[5a,16b]methano­tri­indeno[1,2-b:1′,2′-d:2′′,1′′-g]oxocine]-1,3,10′,12′,17′(10a′H)-penta­one aceto­nitrile 1.5-solvate
title_full_unstemmed Crystal structure determination of rac-11′-(1-acetyl-1H-indazol-3-yl)-11′,11a′-di­hydro-10′H,17′H-spiro­[indene-2,18′-[5a,16b]methano­tri­indeno[1,2-b:1′,2′-d:2′′,1′′-g]oxocine]-1,3,10′,12′,17′(10a′H)-penta­one aceto­nitrile 1.5-solvate
title_short Crystal structure determination of rac-11′-(1-acetyl-1H-indazol-3-yl)-11′,11a′-di­hydro-10′H,17′H-spiro­[indene-2,18′-[5a,16b]methano­tri­indeno[1,2-b:1′,2′-d:2′′,1′′-g]oxocine]-1,3,10′,12′,17′(10a′H)-penta­one aceto­nitrile 1.5-solvate
title_sort crystal structure determination of rac-11′-(1-acetyl-1h-indazol-3-yl)-11′,11a′-di­hydro-10′h,17′h-spiro­[indene-2,18′-[5a,16b]methano­tri­indeno[1,2-b:1′,2′-d:2′′,1′′-g]oxocine]-1,3,10′,12′,17′(10a′h)-penta­one aceto­nitrile 1.5-solvate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6176443/
https://www.ncbi.nlm.nih.gov/pubmed/30319797
http://dx.doi.org/10.1107/S2056989018011763
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AT vainerradion crystalstructuredeterminationofrac111acetyl1hindazol3yl1111adihydro10h17hspiroindene2185a16bmethanotriindeno12b12d21goxocine1310121710ahpentaoneacetonitrile15solvate
AT sigalovmarkv crystalstructuredeterminationofrac111acetyl1hindazol3yl1111adihydro10h17hspiroindene2185a16bmethanotriindeno12b12d21goxocine1310121710ahpentaoneacetonitrile15solvate

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