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Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-methoxyphenol monohydrate
In the title pyrazoline derivative, C(16)H(16)N(2)O(3)·H(2)O, the pyrazoline ring has an envelope conformation with the substituted sp (2) C atom on the flap. The pyrazoline ring makes angles of 86.73 (12) and 13.44 (12)° with the trisubstituted and disubstituted benzene rings, respectively. In the...
| 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/PMC6829711/ https://www.ncbi.nlm.nih.gov/pubmed/31709074 http://dx.doi.org/10.1107/S2056989019013379 |
| _version_ | 1783465619369230336 |
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| author | Duong Khanh, Linh Hanh Trinh Thi, My Quynh Bui Thi, Thuy Vu Quoc, Trung Nguyen Thien, Vuong Van Meervelt, Luc |
| author_facet | Duong Khanh, Linh Hanh Trinh Thi, My Quynh Bui Thi, Thuy Vu Quoc, Trung Nguyen Thien, Vuong Van Meervelt, Luc |
| author_sort | Duong Khanh, Linh |
| collection | PubMed |
| description | In the title pyrazoline derivative, C(16)H(16)N(2)O(3)·H(2)O, the pyrazoline ring has an envelope conformation with the substituted sp (2) C atom on the flap. The pyrazoline ring makes angles of 86.73 (12) and 13.44 (12)° with the trisubstituted and disubstituted benzene rings, respectively. In the crystal structure, the molecules are connected into chains running in the b-axis direction by O—H⋯N hydrogen bonding. Parallel chains interact through N—H⋯O hydrogen bonds and π–π stacking of the trisubstituted phenyl rings. The major contribution to the surface contacts are H⋯H contacts (44.3%) as concluded from a Hirshfeld surface analysis. |
| format | Online Article Text |
| id | pubmed-6829711 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2019 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-68297112019-11-08 Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-methoxyphenol monohydrate Duong Khanh, Linh Hanh Trinh Thi, My Quynh Bui Thi, Thuy Vu Quoc, Trung Nguyen Thien, Vuong Van Meervelt, Luc Acta Crystallogr E Crystallogr Commun Research Communications In the title pyrazoline derivative, C(16)H(16)N(2)O(3)·H(2)O, the pyrazoline ring has an envelope conformation with the substituted sp (2) C atom on the flap. The pyrazoline ring makes angles of 86.73 (12) and 13.44 (12)° with the trisubstituted and disubstituted benzene rings, respectively. In the crystal structure, the molecules are connected into chains running in the b-axis direction by O—H⋯N hydrogen bonding. Parallel chains interact through N—H⋯O hydrogen bonds and π–π stacking of the trisubstituted phenyl rings. The major contribution to the surface contacts are H⋯H contacts (44.3%) as concluded from a Hirshfeld surface analysis. International Union of Crystallography 2019-10-03 /pmc/articles/PMC6829711/ /pubmed/31709074 http://dx.doi.org/10.1107/S2056989019013379 Text en © Duong Khanh 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 Duong Khanh, Linh Hanh Trinh Thi, My Quynh Bui Thi, Thuy Vu Quoc, Trung Nguyen Thien, Vuong Van Meervelt, Luc Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-methoxyphenol monohydrate |
| title | Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-methoxyphenol monohydrate |
| title_full | Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-methoxyphenol monohydrate |
| title_fullStr | Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-methoxyphenol monohydrate |
| title_full_unstemmed | Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-methoxyphenol monohydrate |
| title_short | Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-methoxyphenol monohydrate |
| title_sort | synthesis, crystal structure and hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1h-pyrazol-5-yl]-2-methoxyphenol monohydrate |
| topic | Research Communications |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6829711/ https://www.ncbi.nlm.nih.gov/pubmed/31709074 http://dx.doi.org/10.1107/S2056989019013379 |
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