Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former
The crystal structures of the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide, C20H18N2O6·0.5C2H6OS, and (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide, C17H12N2O3 (4: R = C6H5), are discussed. The non-hydrogen atoms in compound [4: R =...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2019-10-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989019012015 |
| _version_ | 1798017725992271872 |
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| author | Ligia R. Gomes John Nicolson Low James L. Wardell Camiola Capelini Vitoria R.F. Câmara Edson F. da Silva Samir A. Carvalho |
| author_facet | Ligia R. Gomes John Nicolson Low James L. Wardell Camiola Capelini Vitoria R.F. Câmara Edson F. da Silva Samir A. Carvalho |
| author_sort | Ligia R. Gomes |
| collection | DOAJ |
| description | The crystal structures of the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide, C20H18N2O6·0.5C2H6OS, and (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide, C17H12N2O3 (4: R = C6H5), are discussed. The non-hydrogen atoms in compound [4: R = (3,4,5-MeO)3C6H2)] exhibit a distinct curvature, while those in compound, (4: R = C6H5), are essential coplanar. In (4: R = C6H5), C—H...O and π–π intramolecular interactions combine to form a three-dimensional array. A three-dimensional array is also found for the hemi-DMSO solvate of [4: R = (3,4,5-MeO)3C6H2], in which the molecules of coumarin are linked by C—H...O and C—H...π interactions, and form tubes into which the DMSO molecules are cocooned. Hirshfeld surface analyses of both compounds are reported, as are the lattice energy and intermolecular interaction energy calculations of compound (4: R = C6H5). |
| first_indexed | 2024-04-11T16:11:54Z |
| format | Article |
| id | doaj.art-77f5bd8b5f844ca7873b00e13dc0503f |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-11T16:11:54Z |
| publishDate | 2019-10-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-77f5bd8b5f844ca7873b00e13dc0503f2022-12-22T04:14:40ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902019-10-0175101403141010.1107/S2056989019012015lh5917Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the formerLigia R. Gomes0John Nicolson Low1James L. Wardell2Camiola Capelini3Vitoria R.F. Câmara4Edson F. da Silva5Samir A. Carvalho6REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007, Porto, PortugalDepartment of Chemistry, University of Aberdeen, Meston Walk, Old Aberdeen, AB24 3UE, ScotlandDepartment of Chemistry, University of Aberdeen, Meston Walk, Old Aberdeen, AB24 3UE, ScotlandInstituto de Tecnologia em Fármacos - Farmanguinhos, Fundaçâo Oswaldo Cruz, 21041-250 Rio de Janeiro, RJ, BrazilInstituto de Tecnologia em Fármacos - Farmanguinhos, Fundaçâo Oswaldo Cruz, 21041-250 Rio de Janeiro, RJ, BrazilInstituto de Tecnologia em Fármacos - Farmanguinhos, Fundaçâo Oswaldo Cruz, 21041-250 Rio de Janeiro, RJ, BrazilInstituto de Tecnologia em Fármacos - Farmanguinhos, Fundaçâo Oswaldo Cruz, 21041-250 Rio de Janeiro, RJ, BrazilThe crystal structures of the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide, C20H18N2O6·0.5C2H6OS, and (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide, C17H12N2O3 (4: R = C6H5), are discussed. The non-hydrogen atoms in compound [4: R = (3,4,5-MeO)3C6H2)] exhibit a distinct curvature, while those in compound, (4: R = C6H5), are essential coplanar. In (4: R = C6H5), C—H...O and π–π intramolecular interactions combine to form a three-dimensional array. A three-dimensional array is also found for the hemi-DMSO solvate of [4: R = (3,4,5-MeO)3C6H2], in which the molecules of coumarin are linked by C—H...O and C—H...π interactions, and form tubes into which the DMSO molecules are cocooned. Hirshfeld surface analyses of both compounds are reported, as are the lattice energy and intermolecular interaction energy calculations of compound (4: R = C6H5).http://scripts.iucr.org/cgi-bin/paper?S2056989019012015crystal structuretuberculosisHirshfeld surface analysisnitrogen-containing 2-oxo-2H-chromene derivative |
| spellingShingle | Ligia R. Gomes John Nicolson Low James L. Wardell Camiola Capelini Vitoria R.F. Câmara Edson F. da Silva Samir A. Carvalho Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former Acta Crystallographica Section E: Crystallographic Communications crystal structure tuberculosis Hirshfeld surface analysis nitrogen-containing 2-oxo-2H-chromene derivative |
| title | Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former |
| title_full | Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former |
| title_fullStr | Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former |
| title_full_unstemmed | Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former |
| title_short | Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former |
| title_sort | crystal structures and hirshfeld surface analyses of e n benzylidene 2 oxo 2h chromene 3 carbohydrazide and the disordered hemi dmso solvate of e 2 oxo n 3 4 5 trimethoxybenzylidene 2h chromene 3 carbohydrazide lattice energy and intermolecular interaction energy calculations for the former |
| topic | crystal structure tuberculosis Hirshfeld surface analysis nitrogen-containing 2-oxo-2H-chromene derivative |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989019012015 |
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