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Synthesis and structure of 4-{[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
In the title compound, C(20)H(19)N(3)O(4), the dihedral angles between the central pyrazole ring and the pendant phenyl and substituted benzene rings are 50.95 (8) and 3.25 (12)°, respectively, and an intramolecular C—H⋯O link generates an S(6) ring. The benzodioxolyl ring adopts a shallow envelope...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7869537/ https://www.ncbi.nlm.nih.gov/pubmed/33614154 http://dx.doi.org/10.1107/S2056989021000797 |
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author | Arderne, Charmaine Fotsing, Marthe Carine Djuide Ndinteh, Derek Tantoh |
author_facet | Arderne, Charmaine Fotsing, Marthe Carine Djuide Ndinteh, Derek Tantoh |
author_sort | Arderne, Charmaine |
collection | PubMed |
description | In the title compound, C(20)H(19)N(3)O(4), the dihedral angles between the central pyrazole ring and the pendant phenyl and substituted benzene rings are 50.95 (8) and 3.25 (12)°, respectively, and an intramolecular C—H⋯O link generates an S(6) ring. The benzodioxolyl ring adopts a shallow envelope conformation with the methylene C atom as the flap. In the crystal, the molecules are linked by non-classical C—H⋯O interactions, which generate a three-dimensional network. Solvent-accessible voids run down the c-axis direction and the residual electron density in these voids was modelled during the refinement process using the SQUEEZE algorithm [Spek (2015 ▸). Acta Cryst. C71, 9–18] within the structural checking program PLATON. |
format | Online Article Text |
id | pubmed-7869537 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-78695372021-02-19 Synthesis and structure of 4-{[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one Arderne, Charmaine Fotsing, Marthe Carine Djuide Ndinteh, Derek Tantoh Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(20)H(19)N(3)O(4), the dihedral angles between the central pyrazole ring and the pendant phenyl and substituted benzene rings are 50.95 (8) and 3.25 (12)°, respectively, and an intramolecular C—H⋯O link generates an S(6) ring. The benzodioxolyl ring adopts a shallow envelope conformation with the methylene C atom as the flap. In the crystal, the molecules are linked by non-classical C—H⋯O interactions, which generate a three-dimensional network. Solvent-accessible voids run down the c-axis direction and the residual electron density in these voids was modelled during the refinement process using the SQUEEZE algorithm [Spek (2015 ▸). Acta Cryst. C71, 9–18] within the structural checking program PLATON. International Union of Crystallography 2021-01-29 /pmc/articles/PMC7869537/ /pubmed/33614154 http://dx.doi.org/10.1107/S2056989021000797 Text en © Arderne et al. 2021 http://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.http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Research Communications Arderne, Charmaine Fotsing, Marthe Carine Djuide Ndinteh, Derek Tantoh Synthesis and structure of 4-{[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one |
title | Synthesis and structure of 4-{[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one |
title_full | Synthesis and structure of 4-{[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one |
title_fullStr | Synthesis and structure of 4-{[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one |
title_full_unstemmed | Synthesis and structure of 4-{[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one |
title_short | Synthesis and structure of 4-{[(E)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one |
title_sort | synthesis and structure of 4-{[(e)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1h-pyrazol-3-one |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7869537/ https://www.ncbi.nlm.nih.gov/pubmed/33614154 http://dx.doi.org/10.1107/S2056989021000797 |
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