Naresh Sharma1, Goutam Brahmachari2, Bubun Banerjee2, Rajni Kant1, Vivek K Gupta1. 1. Post-Graduate Department of Physics & Electronics, University of Jammu, Jammu Tawi 180 006, India. 2. Laboratory of Natural Products & Organic Synthesis, Department of Chemistry, Visva-Bharati University, Santiniketan 731 235, West Bengal, India.
Abstract
In the asymmetric unit of the title compound, C16H14N4O3·C2H6OS, there are two independent main mol-ecules (A and B) and two dimethyl sulfoxide solvent mol-ecules. In mol-ecule A, the pyran ring is in a flattened sofa conformation, with the sp (3)-hydridized C atom forming the flap. In mol-ecule B, the pyran ring is in a flattened boat conformation, with the sp (3)-hydridized C atom and the O atom deviating by 0.073 (3) and 0.055 (3) Å, respectively, from the plane of the other four atoms. The mean planes the pyrazole and phenyl rings form dihedral angles of 84.4 (2) and 84.9 (2)°, respectively, for mol-ecules A and B. In the crystal, N-H⋯O and N-H⋯N hydrogen bonds link the components of the structure into chains along [010]. In both solvent mol-ecules, the S atoms are disordered over two sites, with occupancy ratios of 0.679 (4):0.321 (4) and 0.546 (6):0.454 (6).
In the asymmetric unit of the title compound, C16<span class="Species">H14n class="Chemical">N4O3·C2<spn>an class="CellLine">H6OS, there are two independent main mol-ecules (A and B) and two dimethyl sulfoxide solvent mol-ecules. In mol-ecule A, the pyran ring is in a flattened sofa conformation, with the sp (3)-hydridized C atom forming the flap. In mol-ecule B, the pyran ring is in a flattened boat conformation, with the sp (3)-hydridized C atom and the O atom deviating by 0.073 (3) and 0.055 (3) Å, respectively, from the plane of the other four atoms. The mean planes the pyrazole and phenyl rings form dihedral angles of 84.4 (2) and 84.9 (2)°, respectively, for mol-ecules A and B. In the crystal, N-H⋯O and N-H⋯N hydrogen bonds link the components of the structure into chains along [010]. In both solvent mol-ecules, the S atoms are disordered over two sites, with occupancy ratios of 0.679 (4):0.321 (4) and 0.546 (6):0.454 (6).
Authors: Nicolas Foloppe; Lisa M Fisher; Rob Howes; Andrew Potter; Alan G S Robertson; Allan E Surgenor Journal: Bioorg Med Chem Date: 2006-03-29 Impact factor: 3.641