In the title compound, C(10)H(16)N(2)O·H(2)O, the cyclo-hexane ring is in a chair conformation and its least-squares plane makes a dihedral angle of 53.68 (5)° with the approximately planar pyrazole ring [maximum deviation = 0.034 (1) Å]. Pairs of inter-molecular N-H⋯O hydrogen bonds form inversion dimers between neighbouring pyrazolone mol-ecules, generating R(2) (2)(8) ring motifs. The pyrazolone and water mol-ecules are further linked by inter-molecular N-H⋯O, C-H⋯O and O-H⋯O hydrogen bonds into two-dimensional sheets parallel to the bc plane.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3009194 | PMC |
| http://dx.doi.org/10.1107/S1600536810039164 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Crystal structures of (±)-(1,5,6,7,10,11,13,14,15,16)-13-acet-oxy-16-benzyloxy-15-hy-droxy-7-meth-oxy-meth-oxy-3-oxo-11,15,18,18-tetra-methyl-2,4-dioxa-tetra-cyclo[12.3.1.0.0]octa-decan-10-yl benzoate and its 13-epimer.
Acta Crystallogr E Crystallogr Commun
January 2025
Department of Applied Chemistry, Faculty of Science and Technology, Keio University, Hiyoshi 3-14-1, Kohoku-ku, Yokohama 223-8522, Japan.
The title compounds, CHO ( and ), are tetra-cyclic benzoates composed of a taxane ring with a fused dioxolane ring as the core skeleton. In compound , the five-membered dioxolane ring is essentially planar while the two cyclo-hexane rings and the cyclo-octane ring adopt chair and chair-chair forms, respectively, and there are three intra-molecular H⋯H short contacts. The corresponding ring conformations in are similar; however, one intra-molecular C-H⋯O inter-action and two H⋯H short contacts are observed, and the benzoyl and meth-oxy-methyl groups show orientational disorder.
View Article and Find Full Text PDFSynthesis, crystal structure and Hirshfeld surface analysis of bis-(acetyl-acetonato-κ ,')(2-amino-1-methyl-1-benzimidazole-κ )copper(II).
Acta Crystallogr E Crystallogr Commun
January 2025
The title compound, [Cu(CHO)(CHN)], crystallizes in the ortho-rhom-bic space group . In the crystal structure, the Cu ion is coordinated by two acetyl-acetonate ligands and one 2-amino-1-methyl-1-benzimidazole ligand. The crystal structure features intra-molecular N-H⋯O and inter-molecular N-H⋯O hydrogen bonds, which contribute to the overall cohesion of the crystal.
View Article and Find Full Text PDFCrystal structure of luliconazole.
Acta Crystallogr E Crystallogr Commun
January 2025
University of Lodz Faculty of Chemistry Pomorska 163/165 90-236 Łódź Poland.
The crystal structure of luliconazole {LCZ; CHClNS; systematic name: ()-[(4)-4-(2,4-di-chloro-phen-yl)-1,3-di-thio-lan-2-yl-idene](1-imidazol-1-yl)aceto-nitrile} is reported. In the mol-ecule of the title compound, the di-thiol-ane ring adopts an envelope conformation, while the di-chloro-phenyl ring exhibits disorder. In the crystal packing of luliconazole, only two inter-molecular C-H⋯N hydrogen bonds are observed.
View Article and Find Full Text PDFSynthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra-aqua-bis-{2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetato-κ}cobalt(II).
Acta Crystallogr E Crystallogr Commun
January 2025
A novel coordination compound, [Co()(HO)], was synthesized from aqueous solutions of Co(NO) and the ligand 2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetic acid (H, CHNOS). In the monoclinic crystals (space group 2/), the cobalt(II) ion is located about a centre of symmetry and is octa-hedrally coordinated by two anions in a monodentate fashion through carboxyl O atoms and by four water mol-ecules. A relatively strong hydrogen bond between one of the water mol-ecules and the non-coordinating carboxyl-ate O atom consolidates the conformation.
View Article and Find Full Text PDFCrystal structure and Hirshfeld surface analysis of supra-molecular aggregate of 2,2,6,6-tetra-methyl-piperidin-1-ium bromide with 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene.
Acta Crystallogr E Crystallogr Commun
January 2025
Department of Chemistry, Bahir Dar University, PO Box 79, Bahir Dar, Ethiopia.
The asymmetric unit of the title compound, CHN·Br·CFI, contains one 2,2,6,6 tetra-methyl-piperidine-1-ium cation, one 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene mol-ecule, and one uncoordinated bromide anion. In the crystal, the bromide anions link the 2,2,6,6-tetra-methyl-piperidine mol-ecules by inter-molecular C-H⋯Br and N-H⋯Br hydrogen bonds, leading to dimers, with the coplanar 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene mol-ecules filling the space between them. There is a π-π interaction between the almost parallel benzene rings [dihedral angle = 10.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!