Acta Crystallographica Section E Crystallographic Communications

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ISSN / EISSN : 2056-9890 / 2056-9890
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Acta Crystallographica Section E Crystallographic Communications, Volume 78; https://doi.org/10.1107/s2056989022006041

Abstract:
In the title compound, C24H23FN4O4S·0.25H2O, the dihydropyrimidine ring is distinctly non-planar, with the flap C atom deviating by 0.297 (2) Å from the least-squares plane. In the crystal, zigzag chains are formed by N—H...N hydrogen bonds parallel to [010] and are connected into layers parallel to (100) by O—H...O, O—H...F, C—H...O, C—H...F and C—H...N hydrogen bonds. Additional C—H...O hydrogen bonds connect the layers into a three-dimensional network. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H...H (42.6%), O...H/H...O (16.8%) and C...H/H...C (15.5%) contacts.
Acta Crystallographica Section E Crystallographic Communications, Volume 78; https://doi.org/10.1107/s2056989022007617

Abstract:
An easily accessible experimental set-up to grow large single crystals of two sweeteners readily available in supermarkets, erythritol and xylitol, is described. The crystallization of these compounds illustrates the principles of crystallization by evaporation. As these artificial sweeteners are also known to induce a cool sensation in the mouth, the crystal-growing experiment is complemented with a simple calorimetric set-up to demonstrate the endothermic nature of the dissolution of the selected sweeteners in a more quantitative approach by measuring the heat of dissolution (ΔHdiss). The choice of these two sweeteners also allows use of the freely available WebCSD and Mercury tools to visualize their three-dimensional structure, crystal packing and powder diffractograms, and to deepen stereochemical concepts such as stereoisomers and meso compounds.
Acta Crystallographica Section E Crystallographic Communications, Volume 78, pp 855-859; https://doi.org/10.1107/s2056989022006764

Abstract:
The asymmetric unit of the title compound, C8H7FN4O, consists of two independent molecules differing in the orientation of the azido group. Each molecule forms N—H...O hydrogen-bonded chains along along the c-axis direction with its symmetry-related counterparts and the chains are connected by C—F...π(ring), C=O...π(ring) and slipped π-stacking interactions. A Hirshfeld surface analysis of these interactions was performed.
Acta Crystallographica Section E Crystallographic Communications, Volume 78, pp 851-854; https://doi.org/10.1107/s2056989022007538

Abstract:
In the title hydrated molecular salt, [Cu(C7H20N4)(H2O)2](C8H4O4)·H2O, the metal ion is coordinated by the two primary and two secondary N atoms of the amine ligand and the mutually trans O atoms of the water molecules in a tetragonally distorted octahedral geometry. The average equatorial Cu—N bond lengths (2.013 and 2.026 Å for Cu—Nprim and Cu—Nsec, respectively) are substantially shorter than the average axial Cu—O bond length (2.518 Å). The tetraamine ligand adopts its energetically favored conformation with its five- and six-membered chelate rings in gauche and chair conformations, respectively. In the crystal, the N—H donor groups of the tetraamine, the acceptor carboxylate groups of the isophthalate dianion and both the coordinated water molecules and the water molecule of crystallization are involved in numerous N—H...O and O—H...O hydrogen bonds, resulting in the formation of electroneutral layers oriented parallel to the ac plane.
, , , Laila H. Abdel-Rahman, Mohamed Abdel-Hameed, Mustafa R. Albayati,
Acta Crystallographica Section E Crystallographic Communications, Volume 78, pp 860-863; https://doi.org/10.1107/s2056989022007605

Abstract:
The title molecule, C21H26N2O3, adopts a V-shaped conformation and is chiral at the C atom with methyl group attached at the common cut of the edges of the V-conformation and crystallizes as a racemate. It also contains an intramolecular O—H...N hydrogen bond. In the crystal, N—H...O hydrogen bonds form chains of molecules extending along the c-axis direction, together with normal van der Waals contacts. The roles of the various intermolecular interactions were clarified by Hirshfeld surface analysis, which reveals that the most important contributions to the crystal packing are from H...H (62.6%), C...H/H...C (15.8%) and O...H/H...O (15.3%) contacts.
Acta Crystallographica Section E Crystallographic Communications, Volume 78, pp 864-870; https://doi.org/10.1107/s2056989022007514

Abstract:
The asymmetric unit of the title compound, C14H13NO4, contains three independent molecules, which differ slightly in conformation. Each contains an intramolecular N—H...O hydrogen bond. In the crystal, O—H...O hydrogen bonds form chains of molecules, which are linked into corrugated sheets parallel to (\overline{1}03) plane by C—H...O hydrogen bonds together with π interactions between the carbonyl groups and the 2-hydroxyphenyl rings. The layers are linked by further C—H...O hydrogen bonds. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (49.0%), H...O/O...H (28.3%) and H...C/C...H (10.9%) interactions. van der Waals interactions are the dominant interactions in the crystal packing. Moreover, density functional theory (DFT) optimized structures at the B3LYP/ 6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behavior was elucidated to determine the energy gap of 4.53 eV.
Acta Crystallographica Section E Crystallographic Communications, Volume 78; https://doi.org/10.1107/s2056989022007411

Abstract:
In the crystal structure of the title compound, C30H50N4O4, the two bis(hydroxyethyl)amino moieties and the 2,4-dimethylpyridinylamino unit of the molecule are located on one side of the central benzene ring, while the ethyl substituents are oriented in the opposite direction. The dihedral angle between the planes of the aromatic rings is 73.6 (1)°. The conformation of the molecule is stabilized by intramolecular O—H...O (1.86–2.12 Å) and C—H...N (2.40, 2.54 Å) hydrogen bonds. Dimers of inversion-related molecules represent the basic supramolecular entities of the crystal structure. They are further connected via O—H...O hydrogen bonding into undulating layers extending parallel to the crystallographic bc plane. Interlayer interaction is accomplished by weak C—H...π contacts.
Acta Crystallographica Section E Crystallographic Communications, Volume 78; https://doi.org/10.1107/s205698902200603x

Abstract:
In the title molecule, C23H20Cl2N4O3S, the thiazole ring is planar while the pyrimidine unit fused to it adopts a screw-boat conformation. In the crystal, thick sheets parallel to the bc plane are formed by N—H...N, C—H...N and C—H...O hydrogen bonds together with π–π interactions between the formamido carbonyl groups and the thiazole rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (30.9%), Cl...H/H...Cl (20.7%), C...H/H...C (16.8%) and O...H/H...O (11.4%) interactions.
Farid N. Naghiyev, Victor N. Khrustalev, Nikolai U. Venskovsky, Tatiana A. Tereshina, Ali N. Khalilov, , , Ibrahim G. Mamedov
Acta Crystallographica Section E Crystallographic Communications, Volume 78; https://doi.org/10.1107/s2056989022007356

Abstract:
In 2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile hemihydrate, C18H14BrN3O·0.5H2O, (I), pairs of molecules are linked by pairs of N—H...N hydrogen bonds, forming dimers with an R22(12) ring motif. The dimers are connected by N—H...Br and O—H...O hydrogen bonds, and C—Br...π interactions, forming layers parallel to the (010) plane. 1,6-Diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile, C13H9N5O, (II), crystallizes in the triclinic space group P\overline{1} with two independent molecules (IIA and IIB) in the asymmetric unit. In the crystal of (II), molecules IIA and IIB are linked by intermolecular N—H...N and N—H...O hydrogen bonds into layers parallel to (001). These layers are connected along the c-axis direction by weak C—H...N contacts. C—H...π and C—N...π interactions connect adjacent molecules, forming chains along the a-axis direction. In (I) and (II), the stability of the packing is ensured by van der Waals interactions between the layers. In (I), Hirshfeld surface analysis showed that the most important contributions to the crystal packing are from H...H (37.9%), C...H/H...C (18.4%), Br...H/H...Br (13.3%), N...H/H...N (11.5%) and O...H/H...O (10.0%) interactions, while in (II), H...H interactions are the most significant contributors to the crystal packing (27.6% for molecule IIA and 23.1% for molecule IIB).
Acta Crystallographica Section E Crystallographic Communications, Volume 78; https://doi.org/10.1107/s2056989022007460

Abstract:
In the title compound [Fe2(C2O4)(C8H8N4)4](CH3C6H4SO3)2·2.75H2O, the two FeII ions have a highly distorted octahedral FeN4O2 environment formed by two bidentate triazole-based chelating ligands and a bis-bidentate oxalate bridging anion that connects the metal ions. Stabilization within the crystal structure is provided via a system of O—H...O and N—H...O hydrogen bonding, which determines the formation of a two-dimensional architecture along the a-axis direction.
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