In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 75, No. 2 ( 2019-02-01), p. 154-158
Abstract:
The asymmetric unit of the title compound, C 20 H 20 N 4 O·0.5H 2 O, contains two independent organic molecules (1 and 2) and a water molecule of crystallization. The two molecules differ primarily in the dihedral angles between the aromatic rings, which are 7.79 (7) and 29.89 (7)° in molecules 1 and 2, respectively. In each molecule there is intramolecular C—H...O hydrogen bond forming an S (6) ring motif. In molecule 1 there is an intramolecular N—H...π(pyrazole) interaction and an intramolecular C—H...π(pyrazole) interaction present. Molecule 1 is linked to molecule 2 by a C—H...π(benzene ring) interaction. An intramolecular N—H...N hydrogen bond and an intramolecular C—H...N hydrogen bond are also present in molecule 2. In the crystal, the three components are linked by O water —H...N, N—H...O water and N—H...N hydrogen bonds, forming chains along the [100] direction. The chains are linked by C—H...O and C—H...N hydrogen bonds, forming layers parallel to the ab plane. Finally, the layers are linked by C—H...π interactions, forming a three-dimensional structure.
Type of Medium:
Online Resource
ISSN:
2056-9890
DOI:
10.1107/S2056989018017747
DOI:
10.1107/S2056989018017747/xu5954sup1.cif
DOI:
10.1107/S2056989018017747/xu5954Isup2.hkl
DOI:
10.1107/S2056989018017747/xu5954Isup3.cml
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2019
detail.hit.zdb_id:
2843762-7
detail.hit.zdb_id:
2041947-8
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