Synthesis, crystal structure and Hirshfeld surface analysis of (E)-benzo[d][1,3]dioxole-5-carbaldehyde oxime

The asymmetric unit of the title mol­ecule, C(8)H(7)NO(3), consists of two mol­ecules differing slightly in conformation and in their inter­molecular inter­actions in the solid. The dihedral angle between the benzene and dioxolane rings is 0.20 (7)° in one mol­ecule and 0.31 (7)° in the other. In th...

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Autores principales: Radhakrishnan, Rengaraj, Mustaphi, Nour El Hoda, Sebbar, Nada Kheira, Mague, Joel T., Thiruvalluvar, Aravazhi Amalan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10242747/
https://www.ncbi.nlm.nih.gov/pubmed/37288465
http://dx.doi.org/10.1107/S2056989023004139
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author Radhakrishnan, Rengaraj
Mustaphi, Nour El Hoda
Sebbar, Nada Kheira
Mague, Joel T.
Thiruvalluvar, Aravazhi Amalan
author_facet Radhakrishnan, Rengaraj
Mustaphi, Nour El Hoda
Sebbar, Nada Kheira
Mague, Joel T.
Thiruvalluvar, Aravazhi Amalan
author_sort Radhakrishnan, Rengaraj
collection PubMed
description The asymmetric unit of the title mol­ecule, C(8)H(7)NO(3), consists of two mol­ecules differing slightly in conformation and in their inter­molecular inter­actions in the solid. The dihedral angle between the benzene and dioxolane rings is 0.20 (7)° in one mol­ecule and 0.31 (7)° in the other. In the crystal, the two mol­ecules are linked into dimers through pairwise O—H⋯N hydrogen bonds, with these units being formed into stacks by two different sets of aromatic π-stacking inter­actions. The stacks are connected by C—H⋯O hydrogen bonds. A Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are H⋯O/O⋯H (36.7%), H⋯H (32.2%) and C⋯H/H⋯C (12.7%).
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spelling pubmed-102427472023-06-07 Synthesis, crystal structure and Hirshfeld surface analysis of (E)-benzo[d][1,3]dioxole-5-carbaldehyde oxime Radhakrishnan, Rengaraj Mustaphi, Nour El Hoda Sebbar, Nada Kheira Mague, Joel T. Thiruvalluvar, Aravazhi Amalan Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title mol­ecule, C(8)H(7)NO(3), consists of two mol­ecules differing slightly in conformation and in their inter­molecular inter­actions in the solid. The dihedral angle between the benzene and dioxolane rings is 0.20 (7)° in one mol­ecule and 0.31 (7)° in the other. In the crystal, the two mol­ecules are linked into dimers through pairwise O—H⋯N hydrogen bonds, with these units being formed into stacks by two different sets of aromatic π-stacking inter­actions. The stacks are connected by C—H⋯O hydrogen bonds. A Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are H⋯O/O⋯H (36.7%), H⋯H (32.2%) and C⋯H/H⋯C (12.7%). International Union of Crystallography 2023-05-16 /pmc/articles/PMC10242747/ /pubmed/37288465 http://dx.doi.org/10.1107/S2056989023004139 Text en © Radhakrishnan et al. 2023 https://creativecommons.org/licenses/by/4.0/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.
spellingShingle Research Communications
Radhakrishnan, Rengaraj
Mustaphi, Nour El Hoda
Sebbar, Nada Kheira
Mague, Joel T.
Thiruvalluvar, Aravazhi Amalan
Synthesis, crystal structure and Hirshfeld surface analysis of (E)-benzo[d][1,3]dioxole-5-carbaldehyde oxime
title Synthesis, crystal structure and Hirshfeld surface analysis of (E)-benzo[d][1,3]dioxole-5-carbaldehyde oxime
title_full Synthesis, crystal structure and Hirshfeld surface analysis of (E)-benzo[d][1,3]dioxole-5-carbaldehyde oxime
title_fullStr Synthesis, crystal structure and Hirshfeld surface analysis of (E)-benzo[d][1,3]dioxole-5-carbaldehyde oxime
title_full_unstemmed Synthesis, crystal structure and Hirshfeld surface analysis of (E)-benzo[d][1,3]dioxole-5-carbaldehyde oxime
title_short Synthesis, crystal structure and Hirshfeld surface analysis of (E)-benzo[d][1,3]dioxole-5-carbaldehyde oxime
title_sort synthesis, crystal structure and hirshfeld surface analysis of (e)-benzo[d][1,3]dioxole-5-carbaldehyde oxime
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10242747/
https://www.ncbi.nlm.nih.gov/pubmed/37288465
http://dx.doi.org/10.1107/S2056989023004139
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