In the title compound, C(19)H(16)N(2)O(3)S·C(2)H(6)O, the 4-hy-droxy-benzyl-idene group is oriented at dihedral angles of 73.17 (7) and 77.06 (7)° with respect to the aniline groups. The sulfonyl group make dihedral angles of 44.89 (13) and 59.16 (12)° with the adjacent aniline groups. In the crystal, a two-dimensional polymeric network parallel to (010) is formed by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds. There also exist π-π inter-actions with a distance of 3.5976 (18) Å between the centroids of hy-droxy-phenyl rings.
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http://dx.doi.org/10.1107/S1600536812021563 | DOI Listing |
J Comput Biol
December 2024
Exscientia, Oxford Science Park, Oxford, UK.
We introduce , an antibody variable domain diffusion model based on a general protein backbone diffusion framework, which was extended to handle multiple chains. Assessing the designability and novelty of the structures generated with our model, we find that produces highly designable antibodies that can contain novel binding regions. The backbone dihedral angles of sampled structures show good agreement with a reference antibody distribution.
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October 2024
School of Chemistry and Physics, University of KwaZulu Natal, Private Bag X54001, Westville, Durban, 4000, South Africa.
In the title solvate, CHNO·CHO, the dihedral angles between the formamidine backbone and the pendant 2-meth-oxy-phenyl and 2,6-di-methyl-phenyl groups are 14.84 (11) and 81.61 (12)°, respectively.
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October 2024
Chemistry Department, Bindura University of Science Education, Private Bag 1020, Bindura, Zimbabwe.
The mol-ecular structure of the title compound, CHNO reveals non-co-planarity between the central formamidine backbone and each of the outer meth-oxy- and -propyl- substituted benzene rings with dihedral angles of 7.88 (15) and 81.17 (15)°, respectively, indicating significant twists in the mol-ecule.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
October 2024
Department of PG Studies and Research in Physics Albert Einstein Block UCS Tumkur University, Tumkur Karnataka-572103 India.
In the title compound, CHNO, the torsion angle associated with the phenyl benzoate group is -173.7 (2)° and that for the benz-yloxy group is -174.8 (2)° establishing an -type conformation.
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.
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