Cargando…
Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]hydroxylamine 1,4-dioxane hemisolvate
In the title solvate, C(19)H(13)N(5)O·0.5C(4)H(8)O(2), the main molecule is almost planar (r.m.s. deviation for the non-H atoms = 0.066 Å). The hydroxylamine group is disordered over two orientations in a 0.761 (4):0.239 (4) ratio. The complete dioxane solvent molecule is generated by a crystallo...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2015
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4384549/ https://www.ncbi.nlm.nih.gov/pubmed/25878879 http://dx.doi.org/10.1107/S2056989014027285 |
| _version_ | 1782364917158903808 |
|---|---|
| author | Mohamed, Shaaban K. Mague, Joel T. Akkurt, Mehmet El-Emary, Talaat I. Albayati, Mustafa R. |
| author_facet | Mohamed, Shaaban K. Mague, Joel T. Akkurt, Mehmet El-Emary, Talaat I. Albayati, Mustafa R. |
| author_sort | Mohamed, Shaaban K. |
| collection | PubMed |
| description | In the title solvate, C(19)H(13)N(5)O·0.5C(4)H(8)O(2), the main molecule is almost planar (r.m.s. deviation for the non-H atoms = 0.066 Å). The hydroxylamine group is disordered over two orientations in a 0.761 (4):0.239 (4) ratio. The complete dioxane solvent molecule is generated by a crystallographic inversion centre. In the crystal, both disorder components of the hydroxylamine group form O—H⋯N hydrogen bonds to the same N-atom acceptor, thereby generating [010] chains. The chains encompass [010] channels occupied by the solvent molecules. Aromatic π–π stacking is also observed [shortest centroid–centroid separation = 3.3394 (19) Å]. |
| format | Online Article Text |
| id | pubmed-4384549 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2015 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-43845492015-04-15 Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]hydroxylamine 1,4-dioxane hemisolvate Mohamed, Shaaban K. Mague, Joel T. Akkurt, Mehmet El-Emary, Talaat I. Albayati, Mustafa R. Acta Crystallogr E Crystallogr Commun Data Reports In the title solvate, C(19)H(13)N(5)O·0.5C(4)H(8)O(2), the main molecule is almost planar (r.m.s. deviation for the non-H atoms = 0.066 Å). The hydroxylamine group is disordered over two orientations in a 0.761 (4):0.239 (4) ratio. The complete dioxane solvent molecule is generated by a crystallographic inversion centre. In the crystal, both disorder components of the hydroxylamine group form O—H⋯N hydrogen bonds to the same N-atom acceptor, thereby generating [010] chains. The chains encompass [010] channels occupied by the solvent molecules. Aromatic π–π stacking is also observed [shortest centroid–centroid separation = 3.3394 (19) Å]. International Union of Crystallography 2015-01-03 /pmc/articles/PMC4384549/ /pubmed/25878879 http://dx.doi.org/10.1107/S2056989014027285 Text en © Mohamed et al. 2015 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 | Data Reports Mohamed, Shaaban K. Mague, Joel T. Akkurt, Mehmet El-Emary, Talaat I. Albayati, Mustafa R. Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]hydroxylamine 1,4-dioxane hemisolvate |
| title | Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]hydroxylamine 1,4-dioxane hemisolvate |
| title_full | Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]hydroxylamine 1,4-dioxane hemisolvate |
| title_fullStr | Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]hydroxylamine 1,4-dioxane hemisolvate |
| title_full_unstemmed | Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]hydroxylamine 1,4-dioxane hemisolvate |
| title_short | Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]hydroxylamine 1,4-dioxane hemisolvate |
| title_sort | crystal structure of n-[(8e)-12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]hydroxylamine 1,4-dioxane hemisolvate |
| topic | Data Reports |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4384549/ https://www.ncbi.nlm.nih.gov/pubmed/25878879 http://dx.doi.org/10.1107/S2056989014027285 |
| work_keys_str_mv | AT mohamedshaabank crystalstructureofn8e12methyl14phenyl10131416tetraazatetracyclo77002701115hexadeca1162469111512heptaen8ylidenehydroxylamine14dioxanehemisolvate AT maguejoelt crystalstructureofn8e12methyl14phenyl10131416tetraazatetracyclo77002701115hexadeca1162469111512heptaen8ylidenehydroxylamine14dioxanehemisolvate AT akkurtmehmet crystalstructureofn8e12methyl14phenyl10131416tetraazatetracyclo77002701115hexadeca1162469111512heptaen8ylidenehydroxylamine14dioxanehemisolvate AT elemarytalaati crystalstructureofn8e12methyl14phenyl10131416tetraazatetracyclo77002701115hexadeca1162469111512heptaen8ylidenehydroxylamine14dioxanehemisolvate AT albayatimustafar crystalstructureofn8e12methyl14phenyl10131416tetraazatetracyclo77002701115hexadeca1162469111512heptaen8ylidenehydroxylamine14dioxanehemisolvate |