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Crystal structure of 8-bromo-4-oxo-4H-chromene-3-carbaldehyde
In the title compound, C(10)H(5)BrO(3), a brominated 3-formylchromone, all atoms are essentially coplanar (r.m.s. = 0.0104 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.028 (5) Å] being for one of the benzene C atoms. In the crystal, molecules are linked throug...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2015
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4571403/ https://www.ncbi.nlm.nih.gov/pubmed/26396803 http://dx.doi.org/10.1107/S2056989015013250 |
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author | Ishikawa, Yoshinobu |
author_facet | Ishikawa, Yoshinobu |
author_sort | Ishikawa, Yoshinobu |
collection | PubMed |
description | In the title compound, C(10)H(5)BrO(3), a brominated 3-formylchromone, all atoms are essentially coplanar (r.m.s. = 0.0104 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.028 (5) Å] being for one of the benzene C atoms. In the crystal, molecules are linked through C—H⋯O hydrogen bonds, which are further assembled by face-to-face π–π stacking interactions [centroid–centroid distance between the pyran rings = 3.854 (4) Å]. Shorter contacts than the sum of van der Waals radii are observed between the Br and formyl O atoms [Br⋯O = 3.046 (4) Å, C—Br⋯O = 175.23 (18)° and Br⋯O—C = 132.6 (3)°], features that do indicate halogen bonding. |
format | Online Article Text |
id | pubmed-4571403 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-45714032015-09-22 Crystal structure of 8-bromo-4-oxo-4H-chromene-3-carbaldehyde Ishikawa, Yoshinobu Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, C(10)H(5)BrO(3), a brominated 3-formylchromone, all atoms are essentially coplanar (r.m.s. = 0.0104 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.028 (5) Å] being for one of the benzene C atoms. In the crystal, molecules are linked through C—H⋯O hydrogen bonds, which are further assembled by face-to-face π–π stacking interactions [centroid–centroid distance between the pyran rings = 3.854 (4) Å]. Shorter contacts than the sum of van der Waals radii are observed between the Br and formyl O atoms [Br⋯O = 3.046 (4) Å, C—Br⋯O = 175.23 (18)° and Br⋯O—C = 132.6 (3)°], features that do indicate halogen bonding. International Union of Crystallography 2015-07-15 /pmc/articles/PMC4571403/ /pubmed/26396803 http://dx.doi.org/10.1107/S2056989015013250 Text en © Yoshinobu Ishikawa 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 Ishikawa, Yoshinobu Crystal structure of 8-bromo-4-oxo-4H-chromene-3-carbaldehyde |
title | Crystal structure of 8-bromo-4-oxo-4H-chromene-3-carbaldehyde |
title_full | Crystal structure of 8-bromo-4-oxo-4H-chromene-3-carbaldehyde |
title_fullStr | Crystal structure of 8-bromo-4-oxo-4H-chromene-3-carbaldehyde |
title_full_unstemmed | Crystal structure of 8-bromo-4-oxo-4H-chromene-3-carbaldehyde |
title_short | Crystal structure of 8-bromo-4-oxo-4H-chromene-3-carbaldehyde |
title_sort | crystal structure of 8-bromo-4-oxo-4h-chromene-3-carbaldehyde |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4571403/ https://www.ncbi.nlm.nih.gov/pubmed/26396803 http://dx.doi.org/10.1107/S2056989015013250 |
work_keys_str_mv | AT ishikawayoshinobu crystalstructureof8bromo4oxo4hchromene3carbaldehyde |