An X-Ray Crystallographic Study of <Emphasis Type="Italic">N</Emphasis>-Methyl-3-nitro-4-(nitromethyl)-4<Emphasis Type="Italic">H</Emphasis>-chromen-2-amine |
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Authors: | J Muthukumaran A Parthiban H Surya Prakash Rao R Krishna |
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Institution: | (1) Centre for Bioinformatics, School of Life Sciences, Pondicherry University, Puducherry, 605014, India;(2) Department of Chemistry, Pondicherry University, Puducherry, 605014, India; |
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Abstract: | Abstract 4H-chromenes are among the essential groups of biologically important compounds used as synthetic ligands for drug designing
and discovery process. In this study, we have presented the single-crystal structure analysis of racemic 4H-chromene derivative namely N-methyl-3-nitro-4-(nitromethyl)-4H-chromen-2-amine. The optical rotation measurement data is supporting that the title compound is racemic in nature. The compound
was crystallized in monoclinic crystal system in the non-centrosymmetric space group P21 with unit cell parameters a = 5.1041 (3), b = 7.7519 (4), c = 14.7974 (8), α = 90°, β = 97.088 (5)° and γ = 90°. The nitro group of title compound is disordered over two orientations
(N3A/O4A/O5A & N3B/O4B/O5B) with the refined site-occupancy ratio of 0.626(6)/0.374(6). The structure was solved by direct
methods using the program SHELXS-97 and refined by SHELXL-97 with the full-matrix least square procedure to a final R-value
of 0.0429 and Goodness of Fit (GooF) of 0.982. The molecules in the unit cell are stabilized by N–H···O and C–H···O types
of hydrogen bonds. The intermolecular hydrogen bonds are forming C (6) motifs, which is observed to contribute the crystal packing stability. Moreover, the intramolecular hydrogen bonds are
forming S (6) motif essential to stabilize the molecular structure of title compound. |
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