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 Polymorph of (E)-N′-(4-chlorobenzylidene)isonicotinohydrazide monohydrate

IUCrData ◽  
2018 ◽  
Vol 3 (11) ◽  
Author(s):  
Jigmat Stondus ◽  
Sumati Anthal ◽  
A. Jayashree ◽  
B. Narayana ◽  
B. K. Sarojini ◽  
...  
Keyword(s):  
Schiff Base ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Two Dimensional ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Benzene Rings

The title hydrate, C13H10ClN3O·H2O, is the orthorhombic polymorph of the previously reported monoclinic compound [Fun et al. (2012). Acta Cryst. E68, o2303–o2304). In the title compound, the dihedral angle between the pyridine and benzene rings is 18.0 (2)°. In the crystal, the Schiff base molecules and water molecules are linked via O—H...O, N—H...O and O—H...N hydrogen bonds, forming a two-dimensional network parallel to (001). In addition, the Schiff base molecules are linked end-to-end by weak C—H...Cl hydrogen along the c-axis direction, forming an overall three-dimensional network. Weak C—H...π interactions are also observed.

scholarly journals Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate

2015 ◽  
Vol 71 (7) ◽  
pp. o530-o531 ◽  
Author(s):  
Joel T. Mague ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Sabry H. H. Younes ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Unit Cell Volume ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Crystal Data ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Title Molecule ◽  
Solvent Molecules

The title molecule, C19H22N6O2S2, has crystallographically imposedC2symmetry, with the central C atom lying on the rotation axis. The O—C—C—C torsion angle for the central chain is −59.22 (16)° and the dihedral angle between the planes of the benzene rings is 75.20 (7)°. In the crystal, N—H...O and N—H...S interactions link the molecules, forming a three-dimensional network encompassing channels running parallel to thecaxis, which account for about 20% of the unit-cell volume. The contribution to the scattering from the highly disordered solvent molecules in these channels was removed with the SQUEEZE routine [Spek (2015).Acta Cryst. C71, 9–18] inPLATON. The stated crystal data forMr, μetc.do not take these into account.

scholarly journals 2-(4-Bromophenyl)-2-oxoethyl anthracene-9-carboxylate

2012 ◽  
Vol 68 (6) ◽  
pp. o1876-o1876 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Safra Izuani Jama Asik ◽  
B. Garudachari ◽  
Arun M. Isloor ◽  
M. N Satyanarayan
Keyword(s):  
Hydrogen Bond ◽  
Ring System ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
The Mean ◽  
Ring Motif

In the title compound, C23H15BrO3, the anthracene ring system is essentially planar [maximum deviation = 0.29 (2) Å] and makes a dihedral angle of 5.74 (8)° with the mean plane of the bromo-substituted benzene ring. An intramolecular C—H...O hydrogen bond generates an S(9) ring motif. In the crystal, molecules are linked by C—H...O interactions, forming a two-dimensional network parallel to the ac plane. π–π stacking interactions are observed between benzene rings [centroid–centroid distances = 3.5949 (14) and 3.5960 (13) Å].

scholarly journals Crystal structure of 2-[2-phenyl-1-(phenylsulfonyl)ethyl]-1-phenylsulfonyl-1H-indole

2015 ◽  
Vol 71 (12) ◽  
pp. o910-o911
Author(s):  
M. Umadevi ◽  
Potharaju Raju ◽  
R. Yamuna ◽  
Arasambattu K. Mohanakrishnan ◽  
G. Chakkaravarthi
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Indole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings

In the title compound, C28H23NO4S2, the indole ring system (r.m.s. deviation = 0.007 Å) subtends dihedral angles of 78.69 (13) and 38.97 (13)° with the planes of the N- and C-bonded sulfonylbenzene rings, respectively, and these two benzene rings are inclined to each other at an angle of 65.45 (16)°. The methylene-linked phenyl ring is twisted at an angle of 81.80 (13)° from the indole ring. The molecular structure features two short intramolecular C—H...O contacts, which both generateS(6) rings. In the crystal, molecules are linked by C—H...O hydrogen bonds and C—H...π interactions, generating a three-dimensional network.

scholarly journals 4,4′-{[1,2-Phenylenebis(methylene)]bis(oxy)}dibenzoic acid dimethylformamide disolvate

2014 ◽  
Vol 70 (5) ◽  
pp. o534-o535
Author(s):  
Zhen-Zhe Qiu ◽  
Bi Jing ◽  
Qiu-Xia Li ◽  
Ai-Xin Zhu
Keyword(s):  
Hydrogen Bonds ◽  
Dicarboxylic Acid ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Acid Molecule ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Solvent Molecules

In the title solvate, C22H18O6·2C3H7NO, the complete dicarboxylic acid molecule is generated by a crystallographic twofold axis, which bisects the central benzene ring and oneN,N-dimethylformamide solvent molecule. The dihedral angle between the central and pendant benzene rings is 54.53 (5)° while that between the pendant rings is 45.44 (5)°. In the crystal, the acid molecules are linked to the solvent moleculesviaO—H...O and weak C—H...O hydrogen bonds. Further weak C—H...O interactions link adjacent acid molecules into a three-dimensional network.

scholarly journals 2-Amino-5-bromopyridinium 2-phenoxyacetate

IUCrData ◽  
2016 ◽  
Vol 1 (12) ◽  
Author(s):  
Nallathambi Dhanabalan ◽  
Kaliyaperumal Thanigaimani ◽  
Nuridayanti Che Khalib ◽  
K. Joseph Santhanaraj ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Three Dimensional ◽  
Helical Chain ◽  
Carboxylate Group ◽  
Screw Axis ◽  
Bond Forming ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Π Stacking Interaction

The phenoxyacetate anion of the title salt, C5H6BrN2+·C8H7O3−, is essentially planar, with a dihedral angle of 7.6 (5)° between the carboxylate group and the benzene ring. In the crystal, the cation and the anion are linkedviaN—H...O hydrogen bonds, forming a helical chain along a 21screw axis. In the chain, a π–π stacking interaction between the pyridinium and benzene rings, with a centroid–centroid distance of 3.854 (2) Å, and a C—H...O interaction are observed. The chains are further linked through another C—H...O hydrogen bond, forming a three-dimensional network.

scholarly journals Crystal structure of an unknown tetrahydrofuran solvate of tetrakis(μ3-cyanato-κ3N:N:N)tetrakis[(triphenylphosphane-κP)silver(I)]

2015 ◽  
Vol 71 (10) ◽  
pp. 1262-1265
Author(s):  
Peter Frenzel ◽  
Dieter Schaarschmidt ◽  
Alexander Jakob ◽  
Heinrich Lang
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Acta Cryst ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
Set Up ◽  
The Given ◽  
Triphenylphosphine Ligand

In the title compound, [{[(C6H5)3P]Ag}4{NCO}4], a distorted Ag4N4-heterocubane core is set up by four AgIions being coordinated by the N atoms of the cyanato anions in aμ3-bridging mode. In addition, a triphenylphosphine ligand is datively bonded to each of the AgIions. Intramolecular Ag...Ag distances as short as 3.133 (9) Å suggest the presence of argentophilic (d10...d10) interactions. Five moderate-to-weak C—H...O hydrogen-bonding interactions are observed in the crystal structure, spanning a three-dimensional network. A region of electron density was treated with the SQUEEZE procedure inPLATON[Spek (2015).Acta Cryst.C71, 9–18] following unsuccessful attempts to model it as being part of disordered tetrahydrofuran solvent molecules. The given chemical formula and other crystal data do not take into account these solvent molecules.

scholarly journals Crystal structure of 1,3-bis(4-methylbenzyl)-1H-1,3-benzimidazol-3-ium bromide monohydrate

2015 ◽  
Vol 71 (1) ◽  
pp. o10-o11
Author(s):  
Sevim Türktekin Çelikesir ◽  
Ömer Çelik ◽  
Senem Akkoç ◽  
İlhan Özer İlhan ◽  
Yetkin Gök ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Benzimidazole Ring ◽  
Dimensional Network ◽  
Benzimidazolium Salt ◽  
Benzene Rings

In the title hydrated symetrically substituted 1,3-bis(4-methylbenzyl)benzimidazolium salt, C23H23N2+·Br−·H2O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å) and the pendant benzene rings are 73.18 (16) and 77.52 (16)°. Both benzene rings lie to the same side of the benzimidazole ring system, giving the cation an overall U-shape. In the crystal, the cation is linked to the water molecule by a short C—H...O hydrogen bond and the water molecule forms O—H...Br hydrogen bonds. Together, these interactions lead to [010] chains. The packing is consolidated by C—H...Br hydrogen bonds and aromatic π–π stacking interactions [centroid–centroid distances = 3.5401 (17) and 3.8815 (18) Å], generating a three-dimensional network.

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.

scholarly journals Crystal structure of 4,4′-(ethane-1,2-diyl)bis(2,6-dibromoaniline)

2015 ◽  
Vol 71 (1) ◽  
pp. 97-99
Author(s):  
Ines Hauptvogel ◽  
Wilhelm Seichter ◽  
Edwin Weber
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Type Ii ◽  
Two Dimensional ◽  
Inversion Center ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings

In the title compound, C14H12Br4N2, the molecule lies across an inversion center and hence the benzene rings are strictly coplanar. In the crystal, molecules are linked by N—H...N and weak N—H...Br hydrogen bonds, forming a two-dimensional network parallel to (101). In addition, type II Br...Br interactions [3.625 (4) Å] complete a three-dimensional supramolecular network.

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