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Crystal structure of 7-[(2E)-2-benzylidene-3-oxobutoxy]-4-methyl-2H-chromen-2-one
Two independent molecules (A and B) comprise the asymmetric unit of the title compound, C(21)H(18)O(4). There are significant conformational differences between the molecules relating in particular to the relative orientation of the 3-oxo-2-(phenylmethylidene)butoxy substituent with respect to...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4438806/ https://www.ncbi.nlm.nih.gov/pubmed/26029424 http://dx.doi.org/10.1107/S2056989015003084 |
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author | Caracelli, Ignez Zukerman-Schpector, Julio Moran, Paulo J. S. de Paula, Bruno R. S. Tiekink, Edward R. T. |
author_facet | Caracelli, Ignez Zukerman-Schpector, Julio Moran, Paulo J. S. de Paula, Bruno R. S. Tiekink, Edward R. T. |
author_sort | Caracelli, Ignez |
collection | PubMed |
description | Two independent molecules (A and B) comprise the asymmetric unit of the title compound, C(21)H(18)O(4). There are significant conformational differences between the molecules relating in particular to the relative orientation of the 3-oxo-2-(phenylmethylidene)butoxy substituent with respect to the superimposable chromen-2-one residues. To a first approximation, the substituents are mirror images; both are approximately perpendicular to the chromen-2-one fused ring system with dihedral angles of 88.50 (7) (A) and 81.96 (7)° (B). Another difference between the independent molecules is noted in the dihedral angles between the adjacent phenyl and but-3-en-2-one groups of 8.72 (12) (A) and 27.70 (10)° (B). The conformation about the ethene bond in both molecules is E. The crystal packing features C—H⋯O, C—H⋯π(aryl) and π–π [Cg⋯Cg = 3.6657 (8) and 3.7778 (8) Å] stacking interactions, which generate a three-dimensional network. |
format | Online Article Text |
id | pubmed-4438806 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-44388062015-05-30 Crystal structure of 7-[(2E)-2-benzylidene-3-oxobutoxy]-4-methyl-2H-chromen-2-one Caracelli, Ignez Zukerman-Schpector, Julio Moran, Paulo J. S. de Paula, Bruno R. S. Tiekink, Edward R. T. Acta Crystallogr E Crystallogr Commun Data Reports Two independent molecules (A and B) comprise the asymmetric unit of the title compound, C(21)H(18)O(4). There are significant conformational differences between the molecules relating in particular to the relative orientation of the 3-oxo-2-(phenylmethylidene)butoxy substituent with respect to the superimposable chromen-2-one residues. To a first approximation, the substituents are mirror images; both are approximately perpendicular to the chromen-2-one fused ring system with dihedral angles of 88.50 (7) (A) and 81.96 (7)° (B). Another difference between the independent molecules is noted in the dihedral angles between the adjacent phenyl and but-3-en-2-one groups of 8.72 (12) (A) and 27.70 (10)° (B). The conformation about the ethene bond in both molecules is E. The crystal packing features C—H⋯O, C—H⋯π(aryl) and π–π [Cg⋯Cg = 3.6657 (8) and 3.7778 (8) Å] stacking interactions, which generate a three-dimensional network. International Union of Crystallography 2015-03-04 /pmc/articles/PMC4438806/ /pubmed/26029424 http://dx.doi.org/10.1107/S2056989015003084 Text en © Caracelli et al. 2015 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 | Data Reports Caracelli, Ignez Zukerman-Schpector, Julio Moran, Paulo J. S. de Paula, Bruno R. S. Tiekink, Edward R. T. Crystal structure of 7-[(2E)-2-benzylidene-3-oxobutoxy]-4-methyl-2H-chromen-2-one |
title | Crystal structure of 7-[(2E)-2-benzylidene-3-oxobutoxy]-4-methyl-2H-chromen-2-one |
title_full | Crystal structure of 7-[(2E)-2-benzylidene-3-oxobutoxy]-4-methyl-2H-chromen-2-one |
title_fullStr | Crystal structure of 7-[(2E)-2-benzylidene-3-oxobutoxy]-4-methyl-2H-chromen-2-one |
title_full_unstemmed | Crystal structure of 7-[(2E)-2-benzylidene-3-oxobutoxy]-4-methyl-2H-chromen-2-one |
title_short | Crystal structure of 7-[(2E)-2-benzylidene-3-oxobutoxy]-4-methyl-2H-chromen-2-one |
title_sort | crystal structure of 7-[(2e)-2-benzylidene-3-oxobutoxy]-4-methyl-2h-chromen-2-one |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4438806/ https://www.ncbi.nlm.nih.gov/pubmed/26029424 http://dx.doi.org/10.1107/S2056989015003084 |
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