Crystal structures of (12E)-12-(4-benzylidene)-7,7,16-trimethyl-3-(4-methylphenyl)-1-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromobenzylidene)-73-(4-bromophenyl)-,7,16-trimethyl-10-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one
The title compounds, C32H35NO2, (I), and C30H29Br2NO2, (II), differ by the presence of a bromine atom instead of a methyl atom in the para position of two benzene rings of compound (II). The two compounds have a structural overlap r.m.s. deviation of 0.27 Å. The pyran and seven-membered cycloheptene...
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| Format: | Article |
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International Union of Crystallography
2023-04-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S205698902300275X |
| _version_ | 1797851228588212224 |
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| author | C. Selva Meenatchi R. Vishnupriya J. Suresh S. Raja Rubina S. Selvanayagam S. R. Bhandari |
| author_facet | C. Selva Meenatchi R. Vishnupriya J. Suresh S. Raja Rubina S. Selvanayagam S. R. Bhandari |
| author_sort | C. Selva Meenatchi |
| collection | DOAJ |
| description | The title compounds, C32H35NO2, (I), and C30H29Br2NO2, (II), differ by the presence of a bromine atom instead of a methyl atom in the para position of two benzene rings of compound (II). The two compounds have a structural overlap r.m.s. deviation of 0.27 Å. The pyran and seven-membered cycloheptene rings in both structures adopt boat and boat-sofa conformations, respectively. Intra- and intermolecular C—H...O hydrogen bonds are responsible for the consolidation of the crystal packing of both molecules. In addition to this, weak C—H...π interactions are also observed. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis. |
| first_indexed | 2024-04-09T19:13:26Z |
| format | Article |
| id | doaj.art-47c03cd5a5574fed92b3a6140c46d736 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-09T19:13:26Z |
| publishDate | 2023-04-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-47c03cd5a5574fed92b3a6140c46d7362023-04-06T09:42:30ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902023-04-0179439239610.1107/S205698902300275Xzn2026Crystal structures of (12E)-12-(4-benzylidene)-7,7,16-trimethyl-3-(4-methylphenyl)-1-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromobenzylidene)-73-(4-bromophenyl)-,7,16-trimethyl-10-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-oneC. Selva Meenatchi0R. Vishnupriya1J. Suresh2S. Raja Rubina3S. Selvanayagam4S. R. Bhandari5Department of Physics, The Madura College, Madurai 625 011, IndiaDepartment of Physics, The Madura College, Madurai 625 011, IndiaDepartment of Physics, The Madura College, Madurai 625 011, IndiaDepartment of Organic Chemistry, School of Chemistry, Madurai Kamaraj University, Madurai 625 021, IndiaPG & Research Department of Physics, Government Arts College, Melur 625 106, IndiaDepartment of Physics, Bhairahawa M. Campus, Tribhuvan University, NepalThe title compounds, C32H35NO2, (I), and C30H29Br2NO2, (II), differ by the presence of a bromine atom instead of a methyl atom in the para position of two benzene rings of compound (II). The two compounds have a structural overlap r.m.s. deviation of 0.27 Å. The pyran and seven-membered cycloheptene rings in both structures adopt boat and boat-sofa conformations, respectively. Intra- and intermolecular C—H...O hydrogen bonds are responsible for the consolidation of the crystal packing of both molecules. In addition to this, weak C—H...π interactions are also observed. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis.http://scripts.iucr.org/cgi-bin/paper?S205698902300275Xcrystal structureazabicyclo derivativessuperpositionc—h...o intramolecular interactionsc—h...o intermolecular hydrogen bondshirshfeld surface analysis |
| spellingShingle | C. Selva Meenatchi R. Vishnupriya J. Suresh S. Raja Rubina S. Selvanayagam S. R. Bhandari Crystal structures of (12E)-12-(4-benzylidene)-7,7,16-trimethyl-3-(4-methylphenyl)-1-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromobenzylidene)-73-(4-bromophenyl)-,7,16-trimethyl-10-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one Acta Crystallographica Section E: Crystallographic Communications crystal structure azabicyclo derivatives superposition c—h...o intramolecular interactions c—h...o intermolecular hydrogen bonds hirshfeld surface analysis |
| title | Crystal structures of (12E)-12-(4-benzylidene)-7,7,16-trimethyl-3-(4-methylphenyl)-1-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromobenzylidene)-73-(4-bromophenyl)-,7,16-trimethyl-10-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one |
| title_full | Crystal structures of (12E)-12-(4-benzylidene)-7,7,16-trimethyl-3-(4-methylphenyl)-1-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromobenzylidene)-73-(4-bromophenyl)-,7,16-trimethyl-10-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one |
| title_fullStr | Crystal structures of (12E)-12-(4-benzylidene)-7,7,16-trimethyl-3-(4-methylphenyl)-1-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromobenzylidene)-73-(4-bromophenyl)-,7,16-trimethyl-10-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one |
| title_full_unstemmed | Crystal structures of (12E)-12-(4-benzylidene)-7,7,16-trimethyl-3-(4-methylphenyl)-1-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromobenzylidene)-73-(4-bromophenyl)-,7,16-trimethyl-10-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one |
| title_short | Crystal structures of (12E)-12-(4-benzylidene)-7,7,16-trimethyl-3-(4-methylphenyl)-1-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromobenzylidene)-73-(4-bromophenyl)-,7,16-trimethyl-10-oxa-16-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4(9)-dien-5-one |
| title_sort | crystal structures of 12e 12 4 benzylidene 7 7 16 trimethyl 3 4 methylphenyl 1 oxa 16 azatetracyclo 11 2 1 02 11 04 9 hexadeca 2 11 4 9 dien 5 one and 12e 12 4 bromobenzylidene 73 4 bromophenyl 7 16 trimethyl 10 oxa 16 azatetracyclo 11 2 1 02 11 04 9 hexadeca 2 11 4 9 dien 5 one |
| topic | crystal structure azabicyclo derivatives superposition c—h...o intramolecular interactions c—h...o intermolecular hydrogen bonds hirshfeld surface analysis |
| url | http://scripts.iucr.org/cgi-bin/paper?S205698902300275X |
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