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Crystal structure of 7′-(4-chlorophenyl)-2′′-(4-methoxyphenyl)-7′,7a’,7′′,8′′-tetrahydro-1′H,3′H,5′′H-dispiro[indoline-3,5′-pyrrolo[1,2-c]thiazole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent
The asymmetric unit of the title compound, C(34)H(28)ClN(3)O(3)S, contains two independent molecules (A and B). They differ essentially in the orientation of the 4-methoxyphenyl ring with respect to the pyridine ring of the quinoline moiety; this dihedral angle is 37.01 (18)° in molecule A but o...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6362668/ https://www.ncbi.nlm.nih.gov/pubmed/30800449 http://dx.doi.org/10.1107/S2056989019000112 |
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author | Vishnupriya, R. Venkateshan, M. Suresh, J. Sumesh, R. V. Kumar, R. Ranjith Lakshman, P. L. Nilantha |
author_facet | Vishnupriya, R. Venkateshan, M. Suresh, J. Sumesh, R. V. Kumar, R. Ranjith Lakshman, P. L. Nilantha |
author_sort | Vishnupriya, R. |
collection | PubMed |
description | The asymmetric unit of the title compound, C(34)H(28)ClN(3)O(3)S, contains two independent molecules (A and B). They differ essentially in the orientation of the 4-methoxyphenyl ring with respect to the pyridine ring of the quinoline moiety; this dihedral angle is 37.01 (18)° in molecule A but only 7.06 (17)° in molecule B. In both molecules, the cyclohexanone ring of the isoquinoline unit has a half-chair conformation. In the pyrrolothiazole ring system, the pyrrolo ring in molecule A has a twisted conformation on the N—C fused bond and an envelope conformation in molecule B with the N atom as the flap. The thiazole rings of both molecules have twisted conformations on the N—C fused bond. In the crystal, the A molecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an R (2) (2)(8) ring motif. These dimers are linked to the B molecules by an N—H⋯N hydrogen bond and a series of C—H⋯O hydrogen bonds, forming layers lying parallel to the (101) plane. The layers are linked by C—H⋯π interactions and offset π–π interactions [intercentroid distance = 3.427 (1) Å], forming a supramolecular framework. The contribution to the scattering from a region of highly disordered solvent molecules was removed with the SQUEEZE routine in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9–18]. The solvent formula mass and unit-cell characteristics were not taken into account during refinement. |
format | Online Article Text |
id | pubmed-6362668 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-63626682019-02-22 Crystal structure of 7′-(4-chlorophenyl)-2′′-(4-methoxyphenyl)-7′,7a’,7′′,8′′-tetrahydro-1′H,3′H,5′′H-dispiro[indoline-3,5′-pyrrolo[1,2-c]thiazole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent Vishnupriya, R. Venkateshan, M. Suresh, J. Sumesh, R. V. Kumar, R. Ranjith Lakshman, P. L. Nilantha Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title compound, C(34)H(28)ClN(3)O(3)S, contains two independent molecules (A and B). They differ essentially in the orientation of the 4-methoxyphenyl ring with respect to the pyridine ring of the quinoline moiety; this dihedral angle is 37.01 (18)° in molecule A but only 7.06 (17)° in molecule B. In both molecules, the cyclohexanone ring of the isoquinoline unit has a half-chair conformation. In the pyrrolothiazole ring system, the pyrrolo ring in molecule A has a twisted conformation on the N—C fused bond and an envelope conformation in molecule B with the N atom as the flap. The thiazole rings of both molecules have twisted conformations on the N—C fused bond. In the crystal, the A molecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an R (2) (2)(8) ring motif. These dimers are linked to the B molecules by an N—H⋯N hydrogen bond and a series of C—H⋯O hydrogen bonds, forming layers lying parallel to the (101) plane. The layers are linked by C—H⋯π interactions and offset π–π interactions [intercentroid distance = 3.427 (1) Å], forming a supramolecular framework. The contribution to the scattering from a region of highly disordered solvent molecules was removed with the SQUEEZE routine in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9–18]. The solvent formula mass and unit-cell characteristics were not taken into account during refinement. International Union of Crystallography 2019-01-11 /pmc/articles/PMC6362668/ /pubmed/30800449 http://dx.doi.org/10.1107/S2056989019000112 Text en © Vishnupriya et al. 2019 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 Vishnupriya, R. Venkateshan, M. Suresh, J. Sumesh, R. V. Kumar, R. Ranjith Lakshman, P. L. Nilantha Crystal structure of 7′-(4-chlorophenyl)-2′′-(4-methoxyphenyl)-7′,7a’,7′′,8′′-tetrahydro-1′H,3′H,5′′H-dispiro[indoline-3,5′-pyrrolo[1,2-c]thiazole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent |
title | Crystal structure of 7′-(4-chlorophenyl)-2′′-(4-methoxyphenyl)-7′,7a’,7′′,8′′-tetrahydro-1′H,3′H,5′′H-dispiro[indoline-3,5′-pyrrolo[1,2-c]thiazole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent |
title_full | Crystal structure of 7′-(4-chlorophenyl)-2′′-(4-methoxyphenyl)-7′,7a’,7′′,8′′-tetrahydro-1′H,3′H,5′′H-dispiro[indoline-3,5′-pyrrolo[1,2-c]thiazole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent |
title_fullStr | Crystal structure of 7′-(4-chlorophenyl)-2′′-(4-methoxyphenyl)-7′,7a’,7′′,8′′-tetrahydro-1′H,3′H,5′′H-dispiro[indoline-3,5′-pyrrolo[1,2-c]thiazole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent |
title_full_unstemmed | Crystal structure of 7′-(4-chlorophenyl)-2′′-(4-methoxyphenyl)-7′,7a’,7′′,8′′-tetrahydro-1′H,3′H,5′′H-dispiro[indoline-3,5′-pyrrolo[1,2-c]thiazole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent |
title_short | Crystal structure of 7′-(4-chlorophenyl)-2′′-(4-methoxyphenyl)-7′,7a’,7′′,8′′-tetrahydro-1′H,3′H,5′′H-dispiro[indoline-3,5′-pyrrolo[1,2-c]thiazole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent |
title_sort | crystal structure of 7′-(4-chlorophenyl)-2′′-(4-methoxyphenyl)-7′,7a’,7′′,8′′-tetrahydro-1′h,3′h,5′′h-dispiro[indoline-3,5′-pyrrolo[1,2-c]thiazole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6362668/ https://www.ncbi.nlm.nih.gov/pubmed/30800449 http://dx.doi.org/10.1107/S2056989019000112 |
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