Cocrystals of 2,6-dichloroaniline and 2,6-dichlorophenol plus three new pseudopolymorphs of their coformers

2015 ◽  
Vol 71 (9) ◽  
pp. 804-813
Author(s):  
Valeska Gerhardt ◽  
Michael Bolte
Keyword(s):  
Crystal Packing ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
Dimensional Crystal

The structures of cocrystals of 2,6-dichlorophenol with 2,4-diamino-6-methyl-1,3,5-triazine, C6H4Cl2O·C4H7N5, (III), and 2,6-dichloroaniline with 2,6-diaminopyrimidin-4(3H)-one andN,N-dimethylacetamide, C6H5Cl2N·C4H6N4O·C4H9NO, (V), plus three new pseudopolymorphs of their coformers, namely 2,4-diamino-6-methyl-1,3,5-triazine–N,N-dimethylacetamide (1/1), C4H7N5·C4H9NO, (I), 2,4-diamino-6-methyl-1,3,5-triazine–N-methylpyrrolidin-2-one (1/1), C4H7N5·C5H9NO, (II), and 6-aminoisocytosine–N-methylpyrrolidin-2-one (1/1), C4H6N4O·C5H9NO, (IV), are reported. Both 2,6-dichlorophenol and 2,6-dichloroaniline are capable of forming definite synthon motifs, which usually lead to either two- or three-dimensional crystal-packing arrangements. Thus, the two isomorphous pseudopolymorphs of 2,4-diamino-6-methyl-1,3,5-triazine,i.e.(I) and (II), form a three-dimensional network, while theN-methylpyrrolidin-2-one solvate of 6-aminoisocytosine,i.e.(IV), displays two-dimensional layers. On the basis of these results, attempts to cocrystallize 2,6-dichlorophenol with 2,4-diamino-6-methyl-1,3,5-triazine, (III), and 2,6-dichloroaniline with 6-aminoisocytosine, (V), yielded two-dimensional networks, whereby in cocrystal (III) the overall structure is a consequence of the interaction between the two compounds. By comparison, cocrystal–solvate (V) is mainly built by 6-aminoisocytosine forming layers, with 2,6-dichloroaniline and the solvent molecules arranged between the layers.

[1-(Pyrazin-2-yl)ethylidene]hydrazine: a new multitopic ligand for the design of hybrid molecular frameworks

2018 ◽  
Vol 74 (4) ◽  
pp. 424-427
Author(s):  
Muhammad Arif Kassim ◽  
Ubaidullah H. M. Yassin ◽  
Ai Ling Tan ◽  
Anwar Usman ◽  
Malai Haniti S. A. Hamid
Keyword(s):  
Double Bond ◽  
Solid State ◽  
Supramolecular Chemistry ◽  
Title Compound ◽  
Antimicrobial Agents ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network

Hydrazones and their derivatives are closely related to imine compounds and are potential antimicrobial agents. They have also found application in supramolecular chemistry as multitopic ligands to link multiple metal centres for the design of hybrid molecular frameworks. The molecule of the title compound, C6H8N4, consists of an imine linkage with an N—N bond length of 1.3540 (14) Å. This asymmetric compound is nearly planar and adopts an E configuration about the azomethine C=N double bond. In the solid state, there are two intermolecular N—H...N interactions that interconnect the molecules into a two-dimensional network. The three-dimensional arrangement of the crystal packing is further stabilized by intermolecular π–π interactions interconnecting the centroids of the heterocyclic rings.

Tris(pyrazolyl)methane and 1,8-naphthalimide-functionalized dialkynylgold(I) anionic complexes

2013 ◽  
Vol 69 (9) ◽  
pp. 954-958 ◽  
Author(s):  
Daniel L. Reger ◽  
Mark D. Smith ◽  
Radu F. Semeniuc
Keyword(s):  
Triple Bond ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Deuterated Chloroform ◽  
Dimensional Network ◽  
Anionic Complexes ◽  
Solvent Molecules ◽  
New Compounds ◽  
Derivatives Of

The reaction of tetrapropylammonium bis(acetylacetonato)gold(I) with alkyne derivatives of the tris(pyrazolyl)methane and 1,8-naphthalimide functional groups yielded two new compounds, both bridged by the linear C[triple-bond]C—Au—C[triple-bond]C spacer, namely tetrapropylammonium bis{3-[2,2,2-tris(1H-pyrazol-1-yl)ethoxy]prop-1-yn-1-yl}aurate(I), (C16H28N)[Au(C14H13N6O)2], and tetrapropylammonium {η2-μ-3-[2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]prop-1-yn-yl}bis{3-[2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]prop-1-yn-1-yl}digold(I) deuterochloroform disolvate, (C16H28N)[Au2(C15H8NO2)3]·2CDCl3. The alkyne-functionalized scorpionate ligand [Au{C[triple-bond]CCH2OCH2C(pz)3}2]−features two potentially tridentate tris(pyrazolyl)methane donor groups oriented in a `trans' position relative to the C[triple-bond]C—Au—C[triple-bond]C spacer. The naphthalimide-containing compound comprises a σ-bonded NI—CH2—C[triple-bond]C—Au—C[triple-bond]C—CH2—NI unit (NI is the naphthalimide group) π-coordinated to an NI—CH2—C[triple-bond]C—Au neutral fragment. The crystal packing of this compound is supported by π–π stacking interactions of the NI unit, generating a three-dimensional network containing channels accommodating the tetrapropylammonium cations and deuterated chloroform solvent molecules.

scholarly journals Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2′-[(ethylazanediyl)bis(methylene)]bis(1H-pyrrole-1-carboxylate)

2020 ◽  
Vol 76 (12) ◽  
pp. 1827-1831
Author(s):  
Elizaveta A. Kvyatkovskaya ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Polina P. Epifanova ◽  
Karina S. Valchuk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Triclinic Space Group ◽  
Compound C ◽  
Dimensional Network ◽  
Hirshfeld Analysis

The title compound, C22H33N3O4, crystallizes in the triclinic space group P\overline{1} with two molecules in a unit cell. The two pyrrole rings are essentially planar (r.m.s. deviation = 0.002 Å) and they form a dihedral angle of 81.24 (10)° with each other. The crystal packing is stabilized by C—H...π interactions and π–π stacking interactions, forming a three-dimensional network. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H...H (74.3%), C...H/H...C (11.5%) and O...H/H...O (9.1%) contacts.

scholarly journals Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate

2018 ◽  
Vol 74 (1) ◽  
pp. 83-87
Author(s):  
Lili Wang ◽  
Alexander S. Filatov ◽  
Gregory S. Engel
Keyword(s):  
Three Dimensional ◽  
Ring System ◽  
Helical Chain ◽  
Two Dimensional ◽  
Allyl Ester ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Solvent Molecules ◽  
Supramolecular Aggregates

In the title compound, 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester {systematic name: prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl)-3H-xanthen-9-yl]benzoate}, C26H14Cl6O5, accompanied by unknown solvate molecules, the dihedral angle between the xanthene ring system (r.m.s. deviation = 0.046 Å) and the pentasubstituted benzene ring is 71.67 (9)°. Both allyl groups are disordered over two sets of sites in statistical ratios. The scattering contributions of the disordered solvent molecules (both Ph2O and CHCl3, as identified by NMR) were removed with thePLATONSQUEEZE algorithm [Spek (2015).Acta Cryst.C71, 9–18]. In the crystal, tetrameric supramolecular aggregates linked by O—H...O hydrogen bonds occur; these further interact with neighboring aggregates through C—Cl...π interactions arising from the benzene rings, forming infinite two-dimensional sheets. Each C6Cl4ring shifts in the direction perpendicular to the two-dimensional sheet, exhibiting a helical chain in which every C6Cl4ring is utilized as both a donor and an acceptor of Cl...π contacts. Thus, these two-dimensional sheets pack in a helical fashion, constructing a three-dimensional network.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2019 ◽  
Vol 75 (10) ◽  
pp. 1531-1535
Author(s):  
Abdullah Aydin ◽  
Sevim Turktekin Celikesir ◽  
Mehmet Akkurt ◽  
Merve Saylam ◽  
Varol Pabuccuoglu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network

In the title compound, C16H14N2O3S, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004 Å) and makes a dihedral angle of 66.16 (17)° with the benzene ring of the methoxyphenyl group. Two intramolecular N—H...O and N—H...N hydrogen bonds occur, forming S(5) and S(7) ring motifs, respectively. In the crystal, pairs of C—H...O hydrogen bonds link the molecules into inversion dimers with R 2 2(14) ring motifs, stacked along the b-axis direction. The inversion dimers are linked by C—H...π and π–π-stacking interactions [centroid-to-centroid distances = 3.631 (2) and 3.631 (2) Å], forming a three-dimensional network. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from H...H (39.3%), C...H/H...C (18.0%), O...H/H...O (15.6) and S...H/H...S (10.2%) interactions.

scholarly journals Crystal structure of N′-[4-(dimethylamino)benzylidene]furan-2-carbohydrazide monohydrate

2020 ◽  
Vol 76 (5) ◽  
pp. 660-663 ◽  
Author(s):  
Rokhaya Sylla-Gueye ◽  
Ibrahima Elhadji Thiam ◽  
James Orton ◽  
Simon Coles ◽  
Mohamed Gaye
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Furan Ring ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Water Hydrogen

The condensation of 2-furoic hydrazide and 4-dimethyl aminobenzaldehyde in ethanol yielded a yellow solid formulated as the title compound, C14H15N3O2·H2O. The crystal packing is stabilized by intermolecular O(water)—H...O,N(carbohydrazide) and N—H...O(water) hydrogen bonds, which form a two-dimensional network along the bc plane. Additional C—H...O interactions link the molecules into a three-dimensional network. The dihedral angle between the mean planes of the benzene and the furan ring is 34.47 (6)°. The carbohydrazide moiety, i.e., the C=N—N—C=O fragment and the benzene ring are almost coplanar, with an angle of 6.75 (9)° between their mean planes.

A novel two-dimensional cobalt(II) complex composed of one-dimensional twisted pair-like chains: poly[[tetraaquabis(μ3-pyridine-2,5-dicarboxylato-κ4N,O2:O5:O5′)dicobalt(II)] dihydrate]

2014 ◽  
Vol 70 (3) ◽  
pp. 302-305
Author(s):  
Qing-Biao Hou ◽  
Li-Juan Chen ◽  
Jing Guo ◽  
Shen Lin
Keyword(s):  
Layer Structure ◽  
Three Dimensional ◽  
Carboxylate Group ◽  
Two Dimensional ◽  
Twisted Pair ◽  
One Dimensional ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
Neutral Polymer ◽  
Interlamellar Region

A novel neutral polymer, {[Co2(C7H3NO4)2(H2O)4]·2H2O}n, was hydrothermally synthesized using pyridine-2,5-dicarboxylate (2,5-PDC2−) as the organic linker. It features a two-dimensional layer structure constructed from one-dimensional {[Co(2,5-PDC)2]2−}nchains interlinked by [Co(H2O)4]+units. The two CoIIcations occupy special positions, sitting on inversion centres. Each 2,5-PDC2−anion chelates to one CoIIcationviathe pyridine N atom and an O atom of the adjacent carboxylate group, and links to two other CoIIcations in a bridging modeviathe O atoms of the other carboxylate group. In this way, the 2,5-PDC2−ligand connects three neighbouring CoIIcentres to form a two-dimensional network. The two-dimensional undulating layers are linked by extensive hydrogen bonds to form a three-dimensional supramolecular structure, with the uncoordinated solvent molecules occupying the interlamellar region.

scholarly journals 2-Amino-3-carboxypyridinium perchlorate

2012 ◽  
Vol 68 (6) ◽  
pp. o1601-o1602 ◽  
Author(s):  
Fadila Berrah ◽  
Sofiane Bouacida ◽  
Hayet Anana ◽  
Thierry Roisnel
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Dimensional Network

The asymmetric unit includes two crystallographically independent equivalents of the title salt, C6H7N2O2 +·ClO4 −. The cations and anions form separate layers alternating along the c axis, which are linked by N—H...O, O—H...O and C—H...O hydrogen bonds into a two-dimensional network parallel to (100). Further C—H...O contacts connect these layers, forming a three-dimensional network, in which R 4 4(20) rings and C 2 2(11) infinite chains can be identified.

Square-grid coordination networks of (5,10,15,20-tetra-4-pyridylporphyrinato)zinc(II) in its clathrate with two guest molecules of 1,2-dichlorobenzene: supramolecular isomerism of the porphyrin self-assembly

2009 ◽  
Vol 65 (3) ◽  
pp. m139-m142 ◽  
Author(s):  
Rajesh Koner ◽  
Israel Goldberg
Keyword(s):  
Self Assembly ◽  
Metal Ion ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Coordination Networks ◽  
Guest Molecules ◽  
Square Grid ◽  
Supramolecular Isomerism ◽  
Self Assembled ◽  
Solvent Molecules

The title compound, (5,10,15,20-tetra-4-pyridylporphyrinato)zinc(II) 1,2-dichlorobenzene disolvate, [Zn(C40H24N8)]·2C6H4Cl2, contains a clathrate-type structure. It is composed of two-dimensional square-grid coordination networks of the self-assembled porphyrin moiety, which are stacked one on top of the other in a parallel manner. The interporphyrin cavities of the overlapping networks combine into channel voids accommodated by the dichlorobenzene solvent. Molecules of the porphyrin complex are located on crystallographic inversion centres. The observed two-dimensional assembly mode of the porphyrin units represents a supramolecular isomer of the unique three-dimensional coordination frameworks of the same porphyrin building block observed earlier. The significance of this study lies in the discovery of an additional supramolecular isomer of the rarely observed structures of metalloporphyrins self-assembled directly into extended coordination polymers without the use of external ligand or metal ion auxiliaries.

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