Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methylphenyl)-6-nitro-1H-indazole
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چکیده
منابع مشابه
1-Allyl-6-nitro-1H-indazole
The fused five- and six-membered rings in the title mol-ecule, C10H9N3O2, are essentially coplanar, the largest deviation from the mean plane being 0.012 (1) Å for the C atom linked to the nitro group. The fused-ring system makes a dihedral angle of 11.34 (6)° with the nitro group, leading to a syn-periplanar conformation. The plane through the atoms forming the allyl group is nearly perpendicu...
متن کامل3-Bromo-6-nitro-1-(prop-2-ynyl)-1H-indazole
In the title compound, C(10)H(6)BrN(3)O(2), the indazole fused-ring system is nearly planar (r.m.s. deviation = 0.008 Å); its nitro substituent is nearly coplanar with the fused ring [dihedral angle = 4.5 (2)°]. In the crystal, adjacent mol-ecules are linked by weak acetyl-ene-nitro C-H⋯O hydrogen bonds, generating a helical chain running along the b axis.
متن کاملCrystal structure of 3-chloro-1-methyl-5-nitro-1H-indazole
The mol-ecule of the title compound, C8H6ClN3O2, is built up from fused five- and six-membered rings connected to a chlorine atom and to nitro and methyl groups. The indazole system is essentially planar with the largest deviation from the mean plane being 0.007 (2) Å. No classical hydrogen bonds are observed in the structure. Two mol-ecules form a dimer organised by a symmetry centre via a clo...
متن کاملCrystal structure and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 2-hydroxybenzoate
In the title mol-ecular salt, C6H10N3O+·C7H5O3-, the cation is protonated at the N atom lying between the amine and methyl substituents and the dihedral angle between the carboxyl group and its attached ring in the anion is 4.0 (2)°. The anion features an intra-molecular O-H⋯O hydrogen bond, which closes an S(6) ring. The cation and anion are linked by two N-H⋯O hydrogen bonds [R22(8) motif] to...
متن کاملEthyl 2-amino-1-(4-fluorophenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate: crystal structure and Hirshfeld surface analysis
In the title mol-ecule, C12H13FN2O3, the central pyrrole ring makes a dihedral angle of 9.2 (3)° with the eth-oxy carbonyl moiety whereas the fluoro-phenyl ring is rotated by 67.6 (2)° from the pyrrole ring. Supra-molecular aggregation is due to off-centric π-π stacking inter-actions involving screw-related pairs of mol-ecules, which are further connected by N-H⋯O and C-H⋯O inter-actions, formi...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section E Crystallographic Communications
سال: 2018
ISSN: 2056-9890
DOI: 10.1107/s205698901801647x