Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine
The title compound, C15H13ClN4, crystallizes with two independent molecules (A and B) in the asymmetric unit, which are far from planar as a result of steric repulsion between the rings. The benzene and phenyl rings are inclined to the central pyrazole ring by 46.64 (10) and 17.87 (10)° in molecule...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2017-06-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989017007381 |
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| author | Yegor Yartsev Vitaliy Palchikov Alexandr Gaponov Svitlana Shishkina |
| author_facet | Yegor Yartsev Vitaliy Palchikov Alexandr Gaponov Svitlana Shishkina |
| author_sort | Yegor Yartsev |
| collection | DOAJ |
| description | The title compound, C15H13ClN4, crystallizes with two independent molecules (A and B) in the asymmetric unit, which are far from planar as a result of steric repulsion between the rings. The benzene and phenyl rings are inclined to the central pyrazole ring by 46.64 (10) and 17.87 (10)° in molecule A, and by 40.02 (10) and 14.18 (10)° in molecule B. The aromatic rings are inclined to one another by 58.77 (9)° in molecule A, and 36.95 (8)° in molecule B. In the crystal, the A and B molecules are linked by two pairs of N—H...N hydrogen bonds forming A–B dimers. These are further linked by a fifth N—H...N hydrogen bond, forming tetramer-like units that stack along the a-axis direction, forming columns, which are in turn linked by C—H...π interactions, forming layers parallel to the ac plane. |
| first_indexed | 2024-12-24T03:06:15Z |
| format | Article |
| id | doaj.art-2dd2ced46c614645ad0939b488fbe148 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-24T03:06:15Z |
| publishDate | 2017-06-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-2dd2ced46c614645ad0939b488fbe1482022-12-21T17:17:58ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902017-06-0173687687910.1107/S2056989017007381su5369Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamineYegor Yartsev0Vitaliy Palchikov1Alexandr Gaponov2Svitlana Shishkina3V. N. Karazin Kharkiv National University, 4 Svobody Sq, Kharkiv 61077, UkraineOles Honchar Dnipropetrovsk National University, 72 Gagarina St, Dnipropetrovsk 49010, UkraineOles Honchar Dnipropetrovsk National University, 72 Gagarina St, Dnipropetrovsk 49010, UkraineSSI "Institute for Single Crystals", National Academy of Sciences of Ukraine, 60 Nauky Ave., Kharkiv 61001, UkraineThe title compound, C15H13ClN4, crystallizes with two independent molecules (A and B) in the asymmetric unit, which are far from planar as a result of steric repulsion between the rings. The benzene and phenyl rings are inclined to the central pyrazole ring by 46.64 (10) and 17.87 (10)° in molecule A, and by 40.02 (10) and 14.18 (10)° in molecule B. The aromatic rings are inclined to one another by 58.77 (9)° in molecule A, and 36.95 (8)° in molecule B. In the crystal, the A and B molecules are linked by two pairs of N—H...N hydrogen bonds forming A–B dimers. These are further linked by a fifth N—H...N hydrogen bond, forming tetramer-like units that stack along the a-axis direction, forming columns, which are in turn linked by C—H...π interactions, forming layers parallel to the ac plane.http://scripts.iucr.org/cgi-bin/paper?S2056989017007381crystal structurepyrazol-3-aminesteric repulsionhydrogen bonding |
| spellingShingle | Yegor Yartsev Vitaliy Palchikov Alexandr Gaponov Svitlana Shishkina Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine Acta Crystallographica Section E: Crystallographic Communications crystal structure pyrazol-3-amine steric repulsion hydrogen bonding |
| title | Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine |
| title_full | Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine |
| title_fullStr | Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine |
| title_full_unstemmed | Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine |
| title_short | Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine |
| title_sort | crystal structure of 5 chloro n1 5 phenyl 1h pyrazol 3 yl benzene 1 2 diamine |
| topic | crystal structure pyrazol-3-amine steric repulsion hydrogen bonding |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989017007381 |
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