Crystal structure and Hirshfeld surface analysis of 3-cyano-4-hydroxy-2-(4-methylphenyl)-6-oxo-<i>N</i>-phenyl-4-(thiophen-2-yl)cyclohexane-1-carboxamide 0.04-hydrate

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In the title compound, C20H17BrO5S, molecules are connected by intermolecular C—H...S hydrogen bonds with R 2 2(10) ring motifs, forming ribbons along the b-axis direction. C—H...π interactions consolidate the ribbon structure while van der Waals forces between the ribbons ensure the cohesion of the crystal structure. According to a Hirshfeld surface analysis, H...H (40.5%), O...H/H...O (27.0%), C...H/H...C (13.9%) and Br...H/H...Br (11.7%) interactions are the most significant contributors to the crystal packing. The thiophene ring and its adjacent dicarboxylate group and the three adjacent carbon atoms of the central hexene ring to which they are attached were refined as disordered over two sets of sites having occupancies of 0.8378 (15) and 0.1622 (15). The thiophene group is disordered by a rotation of 180° around one bond.

Section: Database Surveymentioning

confidence: 99%

Crystal structure and Hirshfeld surface analysis of dimethyl 4′-bromo-3-oxo-5-(thiophen-2-yl)-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2,4-dicarboxylate

Naghiyev,

Khrustalev,

Akkurt

et al. 2024

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“…A search of the Cambridge Structural Database (CSD, Version 5.43, last update November 2022; Groom et al, 2016) for the six-membered cyclohexene ring yielded nine compounds related to the title compound, viz. CSD refcodes WOMWUU (Naghiyev et al, 2024), UPOMOE (Naghiyev et al, 2021), ZOMDUD (Gein et al, 2019), PEWJUZ (Fatahpour et al, 2018), OZUKAX (Tkachenko et al, 2014), IFUDOD (Gein et al, 2007), IWEVOV (Mohan et al, 2003), IWEVUB (Mohan et al, 2003) and HALROB (Ravikumar & Mehdi, 1993).…”

Section: Database Surveymentioning

confidence: 99%

Crystal structure and Hirshfeld surface analysis of 3,3′-[ethane-1,2-diylbis(oxy)]bis(5,5-dimethylcyclohex-2-en-1-one) including an unknown solvate

Sadikhova,

Akkurt,

Ismayilov

et al. 2024

The title molecule, C18H26O4, consists of two symmetrical halves related by the inversion centre at the mid-point of the central –C—C– bond. The hexene ring adopts an envelope conformation. In the crystal, the molecules are connected into dimers by C—H...O hydrogen bonds with R 2 2(8) ring motifs, forming zigzag ribbons along the b-axis direction. According to a Hirshfeld surface analysis, H...H (68.2%) and O...H/H...O (25.9%) interactions are the most significant contributors to the crystal packing. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The solvent contribution was not included in the reported molecular weight and density.

“…A search of the Cambridge Structural Database (CSD, Version 5.42, update of September 2021; Groom et al, 2016) for the tetrahydropyridine unit gave 1340 hits, and some of which, namely OZAKOS (Naghiyev et al, 2021c), JEBREQ (Mohana et al, 2017), JEBRAM (Mohana et al, 2017), SETWUK (Suresh et al, 2007) and SETWOE (Suresh et al, 2007) closely resemble the title compound.…”

Section: Database Surveymentioning

confidence: 99%

Crystal structure and Hirshfeld surface analysis of 5-acetyl-2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile

Мамедов¹,

Хрусталев²,

Akkurt³

et al. 2022

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The crystal structure of the title compound, C20H16BrN3O2, was determined using an inversion twin. Its asymmetric unit comprises two crystallographically independent molecules (A and B) being the stereoisomers. Both molecules are linked by pairs of N—H...O hydrogen bonds, forming a dimer with an R 2 2(16) ring motif. The dimers are connected by further N—H...O and N—H...N hydrogen bonds, forming chains along the c-axis direction·C—Br...π interactions between these chains contribute to the stabilization of the molecular packing. Hirshfeld surface analysis showed that the most important contributions to the crystal packing are from H...H, C...H/H...C, O...H/H...O, Br...H/H...Br and N...H/H...N interactions.