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Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0(2,7).0(13,17)]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate
In the title compound, C(30)H(28)N(2)O(6), the pyran ring adopts a slightly distorted half-chair conformation and the pyrone ring adopts an envelope conformation, with the C atom bearing the carboxylate group as the flap. The pyrazole ring [maximum deviation = 0.002 (2) Å] forms a dihedral angle of...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4186142/ https://www.ncbi.nlm.nih.gov/pubmed/25309159 http://dx.doi.org/10.1107/S1600536814017929 |
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author | Vinayagam, V. Bakthadoss, M. Murugavel, S. Manikandan, N. |
author_facet | Vinayagam, V. Bakthadoss, M. Murugavel, S. Manikandan, N. |
author_sort | Vinayagam, V. |
collection | PubMed |
description | In the title compound, C(30)H(28)N(2)O(6), the pyran ring adopts a slightly distorted half-chair conformation and the pyrone ring adopts an envelope conformation, with the C atom bearing the carboxylate group as the flap. The pyrazole ring [maximum deviation = 0.002 (2) Å] forms a dihedral angle of 13.2 (1)° with the attached benzene ring. The near-planar atoms of the pyran ring and the pyrazole ring are close to coplanar, the dihedral angles between their mean planes being 6.4 (1)°. The dihedral angle between the pyrone ring and the benzene ring of the chromene unit is 10.7 (1)°. The molecular conformation is stabilized by an intramolecular C—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, C—H⋯O interactions generate supramolecular chains propagating in [100] and these are connected into double layers that stack along the c-axis direction by weak π–π interactions between pyrazole rings [centroid–centroid distance = 3.801 (1) Å]. |
format | Online Article Text |
id | pubmed-4186142 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-41861422014-10-12 Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0(2,7).0(13,17)]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate Vinayagam, V. Bakthadoss, M. Murugavel, S. Manikandan, N. Acta Crystallogr Sect E Struct Rep Online Research Communications In the title compound, C(30)H(28)N(2)O(6), the pyran ring adopts a slightly distorted half-chair conformation and the pyrone ring adopts an envelope conformation, with the C atom bearing the carboxylate group as the flap. The pyrazole ring [maximum deviation = 0.002 (2) Å] forms a dihedral angle of 13.2 (1)° with the attached benzene ring. The near-planar atoms of the pyran ring and the pyrazole ring are close to coplanar, the dihedral angles between their mean planes being 6.4 (1)°. The dihedral angle between the pyrone ring and the benzene ring of the chromene unit is 10.7 (1)°. The molecular conformation is stabilized by an intramolecular C—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, C—H⋯O interactions generate supramolecular chains propagating in [100] and these are connected into double layers that stack along the c-axis direction by weak π–π interactions between pyrazole rings [centroid–centroid distance = 3.801 (1) Å]. International Union of Crystallography 2014-08-09 /pmc/articles/PMC4186142/ /pubmed/25309159 http://dx.doi.org/10.1107/S1600536814017929 Text en © Vinayagam et al. 2014 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 | Research Communications Vinayagam, V. Bakthadoss, M. Murugavel, S. Manikandan, N. Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0(2,7).0(13,17)]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate |
title | Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0(2,7).0(13,17)]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate |
title_full | Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0(2,7).0(13,17)]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate |
title_fullStr | Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0(2,7).0(13,17)]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate |
title_full_unstemmed | Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0(2,7).0(13,17)]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate |
title_short | Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0(2,7).0(13,17)]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate |
title_sort | crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0(2,7).0(13,17)]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4186142/ https://www.ncbi.nlm.nih.gov/pubmed/25309159 http://dx.doi.org/10.1107/S1600536814017929 |
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