Acta Crystallographica Section E: Crystallographic Communications | |
A monoclinic polymorph of 4-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-pyrazol-5-amine | |
Sung, H.H.Y.1  Tiekink, E.R.T.2  Jotani, M.M.3  Patel, M.C.4  Gajera, N.N.4  | |
[1] Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, People's Republic of China;Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia;Department of Physics, Bhavan's Sheth R. A. College of Science, Ahmedabad, Gujarat 380 001, India;P. S. Science and H. D. Patel Arts College, S. V. Campus, Kadi, Gujarat 382 715, India | |
关键词: CRYSTAL STRUCTURE; AMINE; POLYMORPH; CONFORMATION; HIRSHFELD SURFACE; | |
DOI : 10.1107/S2056989015016023 | |
学科分类:数学(综合) | |
来源: International Union of Crystallography | |
【 摘 要 】
The title compound, C17H15N3O2, is a monoclinic polymorph (P21/c with Z′ = 1) of the previously reported triclinic (P-1 with Z′ = 2) form [Gajera et al. (2013). Acta Cryst. E69, o736–o737]. The molecule in the monoclinic polymorph features a central pyrazolyl ring with an N-bound p-tolyl group and a C-bound 1,3-benzodioxolyl fused-ring system on either side of the C atom bearing the amino group. The dihedral angles between the central ring and the N- and C-bound rings are 50.06 (5) and 27.27 (5)°, respectively. The angle between the pendent rings is 77.31 (4)°, indicating the molecule has a twisted conformation. The five-membered dioxolyl ring has an envelope conformation with the methylene C atom being the flap. The relative disposition of the amino and dioxolyl substituents is syn. One of the independent molecules in the triclinic form has a similar syn disposition but the other has an anti arrangement of these substituents. In the crystal structure of the monoclinic form, molecules assemble into supramolecular helical chains via amino–pyrazolyl N—H⋯N hydrogen bonds. These are linked into layers via C—H⋯π interactions, and layers stack along the a axis with no specific interactions between them.
【 授权许可】
CC BY
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