In the title compound, C18H18N4OS, the cyclo-hexyl ring adopts a chair conformation. The other rings of this compound lie almost in the same plane, with a mean deviation of 0.03 (2) Å from the least-squares plane defined by the 14 constituent atoms. There are intra-molecular N-H⋯N and N-H⋯O hydrogen bonds, as well as inter-molecular N-H⋯N hydrogen bonds, which link the mol-ecules into centrosymmetric dimers.
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http://dx.doi.org/10.1107/S1600536813019880 | DOI Listing |
Angew Chem Int Ed Engl
January 2025
Tsinghua University, Institute of Nuclear and New Energy Technology, Room A320, Nengke Building, Qinghua Yuan No.1, Beijing, CHINA.
Exploring host-guest interactions to regulate hydrogen-bonding assembly offers a promising approach for developing advanced porous crystal materials (PCMs). However, screening compatible guests with appropriate geometries and host-guest interactions that could inhibit the dense packing of building blocks remains a primary challenge. This study presents a novel guest-induced crystallization (GIC) strategy, guided by thermodynamic calculations, to develop porous hydrogen-bonded organic frameworks (HOFs) using structurally challenging tetrazole building units.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, USA.
The computational spectroscopy of water has proven to be a powerful tool for probing the structure and dynamics of chemical systems and for providing atomistic insight into experimental vibrational spectroscopic results. However, such calculations have been limited for biochemical systems due to the lack of empirical vibrational frequency maps for the TIP3P water model, which is used in many popular biomolecular force fields. Here, we develop an empirical map for the TIP3P model and evaluate its efficacy for reproducing the experimental vibrational spectroscopy of water.
View Article and Find Full Text PDFChiral amines and amino alcohols form an important category of molecules employed in the designing of new drugs and catalyst. Herein, we present a helically-twisted stereodynamic dialdehyde probe 1 for the determining of absolute configuration, and enantiomeric excess of chiral amine and amino alcohols. Probe 1 is based on the pyridine-2,6-dicarboxamide (PDC) core and undergoes rapid interconversion between the P- and M- conformers.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Bernal Institute and Department of Chemical Sciences, University of Limerick, Limerick V94 T9PX, Ireland.
2D and 3D porous coordination networks (PCNs) as exemplified by metal-organic frameworks, MOFs, have garnered interest for their potential utility as sorbents for molecular separations and storage. The inherent modularity of PCNs has enabled the development of crystal engineering strategies for systematic fine-tuning of pore size and chemistry in families of related PCNs. The same cannot be said about one-dimensional (1D) coordination polymers, CPs, which are understudied with respect to porosity.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
STFC, ISIS Facility, Rutherford Appleton Laboratory, Harwell Campus, OX11OQX, UK.
The dynamics and functionality of proteins are significantly influenced by their interaction with water. For lyophilised ( ≤ 0.05 where = g of HO per g of protein) and weakly hydrated systems ( ≤ 0.
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