Abstract
AbstractThe crystal structures of the title compound, C27H26ClN3O2, were established by single-crystal X-ray diffraction and synchrotron radiation X-ray powder diffraction. The simulated annealing approach and rigid-body Rietveld refinement were applied to the structure solution from powder data. Direct methods and full-matrix least-squares techniques were used to solve and refine the crystal structure from single-crystal data. The title compound crystallized in space group P $\bar{1}$ with lattice parameters a=17.396(7) Å, b= 10.010(4) Å, c=6.833(3) Å, α=77.345(12) °, β= 93.534(6) °, γ=97.210(9) °, unit-cell volume V= 1151.0(2) Å3, Z=2 from powder data, and in space group P $\bar{1}$with lattice parameters α=82.485(2) °, β= 86.5110(10) °, γ=77.518(2) °, a=6.8159(6) Å, b= 10.0003(9) Å, c=17.4140(15) Å, unit-cell volume V =1148.3(2) Å3, Z=2 from single-crystal data. No detectable impurities were observed.
Highlights
The crystal structures of the title compound, C27H26ClN3O2, were established by single-crystal X-ray diffraction and synchrotron radiation X-ray powder diffraction
In this paper, we presented the crystal structure of compound 1 that were analyzed by both single-crystal X-ray diffraction (SXRD) and synchrotron radiation X-ray powder diffraction (PXRD), while the powder diffraction data were solved by the simulated annealing method and was further verified by rigid-body Rietveld refinement, and the single-crystal diffraction data were solved by direct methods and refined with full-matrix least-squares techniques [13,14,15,16]
powder X-ray diffraction (PXRD) patterns were obtained at the BLO1C2 beamline at the National Synchrotron Radiation Research Center (NSRRC) TLS light source in Taiwan at 295 K
Summary
Abstract: The crystal structures of the title compound, C27H26ClN3O2, were established by single-crystal X-ray diffraction and synchrotron radiation X-ray powder diffraction. Naftopidil is an arylpiperazine ether derivative, which is widely used as an adrenergic receptor antagonist [5,6] This compound is a popular drug in Japan to treat the benign prostatic hyperplasia (BPH) [7, 8]. In this paper, we presented the crystal structure of compound 1 that were analyzed by both single-crystal X-ray diffraction (SXRD) and synchrotron radiation X-ray powder diffraction (PXRD), while the powder diffraction data were solved by the simulated annealing method and was further verified by rigid-body Rietveld refinement, and the single-crystal diffraction data were solved by direct methods and refined with full-matrix least-squares techniques [13,14,15,16].
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