A monoclinic polymorph of 4-(2H-1,3-benzodioxol-5-yl)-1-(4-methyl­phen­yl)-1H-pyrazol-5-amine

Acta Crystallographica Section E: Crystallographic Communications

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