Crystal structures of phenyl-substituted cyclopropanes. IV. the crystal structure (at 21‡C and −100‡C) and the phenyl ring conformation in 4-cyclopropylacetanilide

1997 ◽  
Vol 8 (4) ◽  
pp. 275-285 ◽  
Author(s):  
Ivan Bernal ◽  
D. C. Levendis ◽  
Richard Fuchs ◽  
G. M. Reisner ◽  
Juanita M. Cassidy
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Phenyl Ring ◽  
Ring Conformation ◽  
Substituted Cyclopropanes

Structural similarities among eight benzoylhydrazones

2014 ◽  
Vol 70 (9) ◽  
pp. 912-919
Author(s):  
Quoc Cuong Ton ◽  
Michael Bolte ◽  
Ernst Egert
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Phenyl Ring ◽  
Molecular Conformation ◽  
Solvent Molecule ◽  
Amide Group ◽  
Benzoyl Group ◽  
Independent Molecules

The crystal structures of eight benzoylhydrazones with different substituents have been investigated, namely 1-benzoyl-2-(propan-2-ylidene)hydrazone, C10H12N2O, (I), 1-benzoyl-2-(1-cyclohexylethylidene)hydrazone, C15H20N2O, (II), 1-benzoyl-2-[1-(naphthalen-2-yl)ethylidene]hydrazone, C19H16N2O, (III), 1-benzoyl-2-(1-cyclohexylbenzylidene)hydrazone, C20H22N2O, (IV), 1-benzoyl-2-(1-phenylbenzylidene)hydrazone, C20H16N2O, (V), 1-benzoyl-2-[1-(4-chlorophenyl)benzylidene]hydrazone, C20H15ClN2O, (VI), 1-benzoyl-2-(4-hydroxybenzylidene)hydrazone methanol monosolvate, C14H12N2O2·CH3OH, (VII), and 1-benzoyl-2-(1,1-diphenylpropan-2-ylidene)hydrazone, C22H20N2O, (VIII). The ten molecules in the eight crystal structures [there are two independent molecules in the structures of (V) and (VI)] show similar conformations and hydrogen-bonding patterns. The C=N—NH—C=O group is planar, but the plane of the phenyl ring of the benzoyl group is rotated by about 30° with respect to that of the keto group [except for (IV), where the groups are coplanar]. Only in the amide group of (VIII) is the N—H groupsynto the C=O bond, whereas the seven other compounds exhibit theanticonformation. Unless prevented by steric hindrance, N—H...O hydrogen bonds help to stabilize the crystal structure, which leads to infinite chains or dimers depending upon the molecular conformation. The molecular packing is supported by intermolecular C—H...O interactions. In the crystal structure of (VII), the methanol solvent molecule participates in two strong hydrogen bonds and two weak C—H...O interactions, thus acting as a link between the molecular chains.

Structural Investigation of Two 4-AryIhexahydro-1H,3H-pyrido[1,2-c]pyrimidine-1,3-diones

2000 ◽  
Vol 55 (11) ◽  
pp. 1089-1094 ◽  
Author(s):  
Irena Wolska ◽  
Franciszek Herold
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Structure Determination ◽  
Phenyl Ring ◽  
Structural Investigation ◽  
X Ray ◽  
Saturated Ring ◽  
Centrosymmetric Dimers

The X-ray crystal structure determination of 4-(4'-fluorophenyl)hexahydro-1H,3H-pyrido[ 1,2-c]pyrimidine-1,3-dione (5) and 4-(4'-chlorophenyl)hexahydro-1H,3H-pyrido [1,2-c]- pyrimidine-1,3-dione (8) is reported. The crystal structures show the formation of centrosymmetric dimers via intermolecular N-H···O hydrogen bonds. The saturated ring adopts a slightly distorted sofa conformation both in 5 and in 8. In either compound the planar phenyl ring is twisted with respect to the pyrimidine-1,3-dione fragment.

Crystal chemistry of tetraradial species. Part 4. Hydrogen bonding to aromatic π systems: crystal structures of fifteen tetraphenylborates with organic ammonium cations

1994 ◽  
Vol 72 (5) ◽  
pp. 1273-1293 ◽  
Author(s):  
Pradip K. Bakshi ◽  
Antony Linden ◽  
Beverly R. Vincent ◽  
Stephen P. Roe ◽  
D. Adhikesavalu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Crystal Chemistry ◽  
Phenyl Ring ◽  
Orientational Disorder ◽  
Compromise Solutions ◽  
The Mean ◽  
General Organization

The aim of this investigation is to provide a classification and examples of N—H …π (and also O—H …π) bonds to the aromatic π systems in organic ammonium tetraphenylborates that would serve as reference for X—H …π(arene) bonds in general. To this end the crystal structures of the tetraphenylborates of the following cations have been determined: Me3NH+, Et3NH+, quinuclidinium, DabcoH+, Et(iso-Pr)2NH+ (monohydrate), (Ph3B)NH[—(CH2)2—]2NHMe+ (Me2CO solvate), Me2NH2+ (MeCN and Et2CO solvates), Et2NH2+, (iso-Pr)2NH2+, azoniacycloheptane, guanidinium (monohydrate), MeNH3+, EtNH3+, and 1-adamantammonium (monohydrate). These structures contain a variety of normal, bifurcated, and trifurcated N—H …π bonds as well as normal O—H …π bonds to the phenyl groups of the anion. The X—H …π bonds will form whenever opportunity arises, even though the result may be unfavourable bonding geometry. Branched bonds and orientational disorder represent compromise solutions in situations where the H(X) hydrogens are presented with competing phenyl acceptors or where the general organization of the crystal structure offers unfavourable bonding conditions to these hydrogens. The distributions of the distances from X or H(X) to the centre of the phenyl-ring skeleton are analyzed in detail, as are also those of the mean X … C and H(X)… C distances to the ring carbons.

scholarly journals Crystal structures and Hirshfeld surface analyses of 4-benzyl-6-phenyl-4,5-dihydropyridazin-3(2H)-one and methyl 2-[5-(2,6-dichlorobenzyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl]acetate

2019 ◽  
Vol 75 (11) ◽  
pp. 1679-1684
Author(s):  
Said Dadou ◽  
Sevgi Kansiz ◽  
Said Daoui ◽  
Fouad El Kalai ◽  
Cemile Baydere ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Dihedral Angle ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Pyridazine Ring ◽  
Ring Motif

The asymmetric units of the title compounds both contain one nonplanar molecule. In 4-benzyl-6-phenyl-4,5-dihydropyridazin-3(2H)-one, C17H14N2O, (I), the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 46.69 (9)°; the phenyl ring of the benzyl group is nearly perpendicular to the plane of the pyridazine ring, the dihedral angle being 78.31 (10)°. In methyl 2-[5-(2,6-dichlorobenzyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl]acetate, C20H16Cl2N2O3, (II), the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 21.76 (18)°, whereas the phenyl ring of the dichlorobenzyl group is inclined to the pyridazine ring by 79.61 (19)°. In the crystal structure of (I), pairs of N—H...O hydrogen bonds link the molecules into inversion dimers with an R 2 2(8) ring motif. In the crystal structure of (II), C—H...O hydrogen bonds generate dimers with R 1 2(7), R 2 2(16) and R 2 2(18) ring motifs. The Hirshfeld surface analyses of compound (I) suggests that the most significant contributions to the crystal packing are by H...H (48.2%), C...H/H...C (29.9%) and O...H/H...O (8.9%) contacts. For compound (II), H...H (34.4%), C...H/H...C (21.3%) and O...H/H...O (16.5%) interactions are the most important contributions.

Highly nonplanar macrocyclic ring conformation in the crystal structures of Ni(II) and Cu(II) octaphenylporphyrins

2018 ◽  
Vol 59 (2) ◽  
Author(s):  
P. Bhyrappa ◽  
◽  
M. Sankar ◽  
K. Karunanithi ◽  
B. Varghese ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Ring Conformation ◽  
Macrocyclic Ring

Effect of solution acidity on the crystallization of polychromates in uranyl-bearing systems: synthesis and crystal structures of Rb2[(UO2)(Cr2O7)(NO3)2] and two new polymorphs of Rb2Cr3O10

2021 ◽  
Vol 236 (1-2) ◽  
pp. 11-21
Author(s):  
Evgeny V. Nazarchuk ◽  
Oleg I. Siidra ◽  
Dmitry O. Charkin ◽  
Stepan N. Kalmykov ◽  
Elena L. Kotova
Keyword(s):  
Crystal Structure ◽  
Aqueous Solutions ◽  
Crystal Structures ◽  
Hydrothermal Treatment ◽  
Ambient Conditions ◽  
Screw Axis ◽  
3D Framework ◽  
Solution Acidity

Abstract Three new rubidium polychromates, Rb2[(UO2)(Cr2O7)(NO3)2] (1), γ-Rb2Cr3O10 (2) and δ-Rb2Cr3O10 (3) were prepared by combination of hydrothermal treatment at 220 °C and evaporation of aqueous solutions under ambient conditions. Compound 1 is monoclinic, P 2 1 / c $P{2}_{1}/c$ , a = 13.6542(19), b = 19.698(3), c = 11.6984(17) Å, β = 114.326(2)°, V = 2867.0(7) Å3, R 1 = 0.040; 2 is hexagonal, P 6 3 / m $P{6}_{3}/m$ , a = 11.991(2), c = 12.828(3) Å, γ = 120°, V = 1597.3(5) Å3, R 1 = 0.031; 3 is monoclinic, P 2 1 / n $P{2}_{1}/n$ , a = 7.446(3), b = 18.194(6), c = 7.848(3) Å, β = 99.953(9)°, V = 1047.3(7) Å3, R 1 = 0.037. In the crystal structure of 1, UO8 bipyramids and NO3 groups share edges to form [(UO2)(NO3)2] species which share common corners with dichromate Cr2O7 groups producing novel type of uranyl dichromate chains [(UO2)(Cr2O7)(NO3)2]2−. In the structures of new Rb2Cr3O10 polymorphs, CrO4 tetrahedra share vertices to form Cr3O10 2− species. The trichromate groups are aligned along the 63 screw axis forming channels running in the ab plane in the structure of 2. The Rb cations reside between the channels and in their centers completing the structure. The trichromate anions are linked by the Rb+ cations into a 3D framework in the structure of 3. Effect of solution acidity on the crystallization of polychromates in uranyl-bearing systems is discussed.

scholarly journals Crystal Chemical Relations in the Shchurovskyite Family: Synthesis and Crystal Structures of K2Cu[Cu3O]2(PO4)4 and K2.35Cu0.825[Cu3O]2(PO4)4

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 807
Author(s):  
Ilya V. Kornyakov ◽  
Sergey V. Krivovichev
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structural Complexity ◽  
Crystal Chemical ◽  
X Ray Diffraction ◽  
Complexity Measures ◽  
X Ray ◽  
The Family ◽  
Similarities And Differences ◽  
Related Compounds

Single crystals of two novel shchurovskyite-related compounds, K2Cu[Cu3O]2(PO4)4 (1) and K2.35Cu0.825[Cu3O]2(PO4)4 (2), were synthesized by crystallization from gaseous phase and structurally characterized using single-crystal X-ray diffraction analysis. The crystal structures of both compounds are based upon similar Cu-based layers, formed by rods of the [O2Cu6] dimers of oxocentered (OCu4) tetrahedra. The topologies of the layers show both similarities and differences from the shchurovskyite-type layers. The layers are connected in different fashions via additional Cu atoms located in the interlayer, in contrast to shchurovskyite, where the layers are linked by Ca2+ cations. The structures of the shchurovskyite family are characterized using information-based structural complexity measures, which demonstrate that the crystal structure of 1 is the simplest one, whereas that of 2 is the most complex in the family.

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