The asymmetric unit of title compound, C(17)H(14)N(2)O(3), contains three independent mol-ecules. In one of these mol-ecules, the 5-methyl-2-furyl group is disordered over two sets of sites with an occupancy ratio of 0.747 (3):0.253 (3). In the two ordered mol-ecules, the furan and naphthalene rings are oriented at dihedral angles of 11.05 (12) and 32.2 (5)°. In the disordered mol-ecule, the furan rings with major and minor occupancies are oriented at dihedral angles of 41.4 (2) and 26.6 (13)°, respectively, with the corresponding naphthalene ring. An intra-molecular O-H⋯O hydrogen bond occurs within each mol-ecule. In the crystal, mol-ecules are linked by N-H⋯O, N-H⋯(N,O) and C-H⋯O inter-actions.
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http://dx.doi.org/10.1107/S1600536809043141 | DOI Listing |
Acta Crystallogr E Crystallogr Commun
January 2025
Osaka Research Institute of Industrial Science and Technology, 1-6-50 Morinomiya, Joto-ku, Osaka 536-8553, Japan.
The asymmetric unit of the title compound is composed of one host mol-ecule, -4-(1 ,5 -3-aza-1,5(3,9)-dicarbazola-cyclo-octa-phane-3-yl)benzo-nitrile and one di-chloro-methane solvate mol-ecule, CHN·CHCl. The host mol-ecule possesses a planar chirality but crystallizes as a racemate in the space group 2/. It adopts an -configuration, in which two carbazole rings are partially overlapped with a parallel orientation.
View Article and Find Full Text PDFPolymers (Basel)
November 2024
College of Petrochemical Engineering, Liaoning Petrochemical University, Fushun 113001, China.
Ethylene/1-octene copolymers exhibit enhanced flexibility and impact resistance compared to polyethylene, which makes them well suited for applications in advanced plastics and elastomers. United-atom molecular dynamics (MD) simulations were conducted to explore the mechanical behavior and deformation mechanisms of ethylene/1-octene copolymers under uniaxial tensile loading. This study systematically examined the influence of temperature, polymer chain length, chain quantity, and strain rate, with a specific focus on how hexyl branch content impacts the mechanical properties of amorphous ethylene/1-octene copolymers.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Universität Münster, Corrensstraße 36, 48149 Münster, Germany.
We present an automatic, orbital-map based orbital-pair selection scheme for multilevel local coupled-cluster approaches that exploits the locality of chemical reactions by focusing on the part of the molecule directly involved in the reaction. The previously introduced pair-selected multilevel extension to domain-based local pair natural orbital coupled-cluster with singles, doubles, and semicanonical perturbative triples [DLPNO-CCSD(T)] partitions the orbital pairs according to relative changes in pair correlation energies [Bensberg, M.; Neugebauer, J.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Organic Materials Laboratory, Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee - 247667, India.
Acta Crystallogr E Crystallogr Commun
September 2024
Nanosciences/Nanotechnology Laboratories University of South Africa (UNISA) Pretoria South Africa.
In the title compound, CHO, the phenyl rings of the chalcone unit subtend a dihedral angle of 26.43 (10)°. The phenyl rings of the pendant benz-yloxy groups are orientated at 75.
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