The title compound, C(12)H(16)N(2)O(2)S, was synthesized from furoyl isothio-cyanate and cyclo-hexyl-amine in dry acetone, and the crystal structure redetermined. The thio-urea group is in the thio-amide form. The structure [Otazo-Sánchez et al. (2001 ▶). J. Chem. Soc. Perkin Trans. 2, pp. 2211-2218] has been redetermined in order to establish the intra- and inter-molecular inter-actions. The trans-cis geometry of the thio-urea group is stabilized by intra-molecular hydrogen bonding between the carbonyl and cis-thio-amide groups, resulting in a pseudo-S(6) planar ring which makes a dihedral angle of 3.24 (6)° with the 2-furoyl group and a torsion angle of -84.3 (2)° with the cyclo-hexyl group. There is also an intra-molecular hydrogen bond between the furan O atom and the other thio-amide H atom. In the crystal structure, mol-ecules are linked by inter-molecular N-H⋯O hydrogen bonds, forming chains along [010].
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http://dx.doi.org/10.1107/S1600536810013693 | DOI Listing |
Biomol NMR Assign
January 2025
Department of Molecular Biology and Biophysics, University of Connecticut Health Center, Farmington, CT, 06030, USA.
The nutrient germinant receptors (GRs) in spores of Bacillus species consist of a cluster of three proteins- designated A, B, and C subunits- that play a critical role in initiating the germination of dormant spores in response to specific nutrient molecules. The Bacillus cereus GerI GR is essential for inosine-induced germination; however, the roles of the individual subunits and the mechanism by which germinant binding activates GR function remain unclear. In this study, we report the backbone chemical shift assignments of the N-terminal domain (NTD) of the A subunit of GerI (GerIA).
View Article and Find Full Text PDFJ Mol Model
January 2025
Shanxi Jiangyang Chemical Limited Company, Taiyuan, 030041, Shanxi, China.
Context: DNAN/DNB cocrystals, as a newly developed type of energetic material, possess superior safety and thermal stability, making them a suitable alternative to traditional melt-cast explosives. Nonetheless, an exploration of the thermal degradation dynamics of the said cocrystal composite has heretofore remained uncharted. Consequently, we engaged the ReaxFF/lg force field modality to delve into the thermal dissociation processes of the DNAN/DNB cocrystal assembly across a spectrum of temperatures, encompassing 2500, 2750, 3000, 3250, and 3500 K.
View Article and Find Full Text PDFInorg Chem
January 2025
College of Chemistry and Materials Science, College of Environmental and Resource Sciences, Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering, Fujian Normal University, Fuzhou 350007, China.
The glassy state of inorganic-organic hybrid metal halides combines their excellent optoelectronic properties with the outstanding processability of glass, showcasing unique application potential in solar devices, display technologies, and plastic electronics. Herein, by tailoring the organic cation from -phenylpiperazine to dimethylamine gradually, four types of zero-dimensional antimony halides are obtained with various optical and thermal properties. The guest water molecules in crystal (-phenylpiperazine)SbCl·Cl·5HO lead to the largest distortion of the Sb-halogen unit, resulting in the red emission different from the yellow emission of other compounds.
View Article and Find Full Text PDFJ Orthop Surg Res
January 2025
Xuzhou Medical University Affiliated Stomatology Hospital, Xuzhou, 221002, Jiangsu Province, China.
Purpose: We aimed to explore the mechanism by which Boron-doped nano-hydroxyapatite (B-nHAp) facilitates the proliferation and differentiation of osteoblasts through controlled release of B.
Methods: B-nHAp characterization was accomplished by means of X-ray diffraction, scanning electron microscopy, inductively coupled plasma mass spectrometry, and transmission electron microscopy. Human bone marrow mesenchymal stem cells (hBMSCs) were subjected to flow cytometry, alizarin red S staining, and cell counting kit-8 assay for proliferation and differentiation determination.
Sci Rep
January 2025
Department of Physics, Shiraz university of technology, Shiraz, Iran.
A novel helically twisted photonic crystal fiber (PCF) is designed and proposed for sensing toxic gases with refractive indices ranging from 1.00 to 1.08.
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