In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 78, No. 2 ( 2022-02-01), p. 125-129
Abstract:
The title compound, C 17 H 17 BrN 2 O 5 , resulted from the 1,3-dipolar cycloaddition reaction between dimethyl acetylenedicarboxylate and (3-bromobenzylidene)-4-methyl-5-oxopyrazolidin-2-ium-1-ide in CHCl 3 . The dihedral angle between the pyrazole rings (all atoms) is 32.91 (10)°; the oxo-pyrazole ring displays an envelope conformation whereas the other pyrazole ring adopts a twisted conformation. The bromophenyl ring subtends a dihedral angle of 88.95 (9)° with the mean plane of its attached pyrazole ring. In the crystal, the molecules are linked by C—H...O hydrogen bonds and aromatic π–π interactions with an inter-centroid distance of 3.8369 (10) Å. The Hirshfeld surface analysis and fingerprint plots reveal that the molecular packing is governed by H...H (37.1%), O...H/H...O (31.3%), Br...H/H...Br (13.5%) and C...H/H...C (10.6%) contacts. The energy framework indicates that dispersion energy is the major contributor to the molecular packing.
Type of Medium:
Online Resource
ISSN:
2056-9890
DOI:
10.1107/S2056989021013621
DOI:
10.1107/S2056989021013621/hb8006sup1.cif
DOI:
10.1107/S2056989021013621/hb8006Isup2.hkl
DOI:
10.1107/S2056989021013621/hb8006Isup3.cml
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2022
detail.hit.zdb_id:
2843762-7
detail.hit.zdb_id:
2041947-8
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