ISSN:
1572-8854
Source:
Springer Online Journal Archives 1860-2000
Topics:
Geosciences
,
Physics
Notes:
Abstract The results of a X-ray structure determination and of a quantum-chemical Conformational analysis on the title compound are reported. The crystals belong to the triclinic system, space groupP¯1 (after structure determination), with two molecules in the unit cell, whose parameters are:a=11.966(2),b=8.118(2),c=7.693(2)Å,α=97.03(2),β=92.98(2), γ=106.15(2)°: observed density (by flotation) 1.49, calculated 1.503 g cm−3. The structure was solved from 1815 diffractometer-measured intensities, withI≥2.5σ(I) and refined by full-matrix least-squares to a final conventional indexR=0.035 (R w =0.043). The most relevant feature of the molecular structure is the orientation of the dichlorophenyl ring with respect to the planar indazole group, the dihedral angle being 83.1(1)°. A very close conformation corresponds to one of the minima calculated by the semiempirical AMI method.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01185548
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