scholarly journals Comparison of the crystal structures of methyl 4-bromo-2-(methoxymethoxy)benzoate and 4-bromo-3-(methoxymethoxy)benzoic acid

2016 ◽  
Vol 72 (4) ◽  
pp. 477-481
Author(s):  
P. A. Suchetan ◽  
V. Suneetha ◽  
S. Naveen ◽  
N. K. Lokanath ◽  
P. Krishna Murthy
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Side Chain ◽  
Benzoic Acids ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Independent Molecules ◽  
Compound Ii ◽  
Derivatives Of ◽  
Fully Extended Conformation

The title compounds, C10H11BrO4, (I), and C9H9BrO4, (II), are derivatives of bromo–hydroxy–benzoic acids. Compound (II) crystallizes with two independent molecules (AandB) in the asymmetric unit. In both (I) and (II), the O—CH2—O—CH3side chain is not in its fully extended conformation; the O—C—O—C torsion angle is 67.3 (3) ° in (I), and −65.8 (3) and −74.1 (3)° in moleculesAandB, respectively, in compound (II). In the crystal of (I), molecules are linked by C—H...O hydrogen bonds, formingC(5) chains along [010]. The chains are linked by short Br...O contacts [3.047 (2) Å], forming sheets parallel to thebcplane. The sheets are linkedviaC—H...π interactions, forming a three-dimensional architecture. In the crystal of (II), moleculesAandBare linked to formR22(8) dimersviatwo strong O—H...O hydrogen bonds. These dimers are linked into ...A–B...A–B...A–B... [C22(15)] chains along [011] by C—H...O hydrogen bonds. The chains are linked by slipped parallel π–π interactions [inter-centroid distances = 3.6787 (18) and 3.8431 (17) Å], leading to the formation of slabs parallel to thebcplane.

scholarly journals Crystal structures of three 6-aryl-2-(4-chlorobenzyl)-5-[(1H-indol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazoles

2020 ◽  
Vol 76 (1) ◽  
pp. 18-24
Author(s):  
Sadashivamurthy Shamanth ◽  
Kempegowda Mantelingu ◽  
Haruvegowda Kiran Kumar ◽  
Hemmige S. Yathirajan ◽  
Sabine Foro ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Compound I ◽  
Π Interactions ◽  
Reductive Condensation ◽  
Independent Molecules ◽  
Compound Ii

Three title compounds, namely, 2-(4-chlorobenzyl)-5-[(1H-indol-3-yl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole, C26H19ClN4S, (I), 2-(4-chlorobenzyl)-6-(4-fluorophenyl)-5-[(1H-indol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole, C26H18ClFN4S, (II), and 6-(4-bromophenyl)-2-(4-chlorobenzyl)-5-[(1H-indol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole, C26H18BrClN4S, (III), have been prepared using a reductive condensation of indole with the corresponding 6-aryl-2-(4-chlorobenzyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehydes (aryl = phenyl, 4-fluorophenyl or 4-bromophenyl), and their crystal structures have been determined. The asymmetric unit of compound (I) consists of two independent molecules and one of the molecules exhibits disorder of the 4-chlorobenzyl substituent with occupancies 0.6289 (17) and 0.3711 (17). Each type of molecule forms a C(8) chain motif built from N—H...N hydrogen bonds, which for the fully ordered molecule is reinforced by C—H...π interactions. In compound (II), the chlorobenzyl unit is again disordered, with occupancies 0.822 (6) and 0.178 (6), and the molecules form C(8) chains similar to those in (I), reinforced by C—H...π interactions involving only the major disorder component. The chlorobenzyl unit in compound (III) is also disordered with occupancies of 0.839 (5) and 0.161 (5). The molecules are linked by a combination of one N—H...N hydrogen bond and four C—H...π interactions, forming a three-dimensional framework.

scholarly journals The crystal structures of 6′-(4-chlorophenyl)- and 6′-(4-methoxyphenyl)-6a′-nitro-6a′,6b′,7′,9′,10′,12a′-hexahydro-2H,6′H,8′H-spiro[acenaphthylene-1,12′-chromeno[3,4-a]indolizin]-2-one

2019 ◽  
Vol 75 (2) ◽  
pp. 218-222 ◽  
Author(s):  
S. Syed Abuthahir ◽  
M. NizamMohideen ◽  
V. Viswanathan ◽  
D. Velmurugan ◽  
J. Nagasivarao
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Supramolecular Structure ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Independent Molecules ◽  
Intramolecular Hydrogen ◽  
Compound Ii ◽  
Ring Motif

In the title compounds, C32H25ClN2O4 (I) and C33H28N2O5 (II), the six-membered pyran and piperidine rings adopt envelope and chair conformations, respectively. The five-membered pyrrolidine rings adopt twist conformations. Compound (II) crystallizes with two independent molecules (A and B) in the asymmetric unit. In all three molecules there is a C—H...O intramolecular hydrogen bond present enclosing an S(7) ring motif. In (I), both oxygen atoms of the nitro group are disordered, while in (II) the methoxybenzene group is disordered in molecule B. The geometries were regularized by soft restraints. In the crystal of (I), molecules are linked by C—H...O hydrogen bonds, forming chains along [010]. The chains are linked by C—H...Cl hydrogen bonds, forming layers parallel to (10\overline{1}). Within the layer there are C—H...π interactions present. In the crystal of (II), the A and B molecules are linked via C—H...O hydrogen bonds, forming a square four-membered A–B–A–B unit. These units are linked by a number of C—H...π interactions, forming a three-dimensional supramolecular structure.

scholarly journals Crystal structure ofN-(quinolin-6-yl)hydroxylamine

2014 ◽  
Vol 70 (11) ◽  
pp. 322-324 ◽  
Author(s):  
Anuruddha Rajapakse ◽  
Roman Hillebrand ◽  
Sarah M. Lewis ◽  
Zachary D. Parsons ◽  
Charles L. Barnes ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules ◽  
A Minor

The title compound, C9H8N2O, crystallized with four independent molecules in the asymmetric unit. The four molecules are linkedviaone O—H...N and two N—H...N hydrogen bonds, forming a tetramer-like unit. In the crystal, molecules are further linked by O—H...N and N—H...O hydrogen bonds forming layers parallel to (001). These layers are linkedviaC—H...O hydrogen bonds and a number of weak C—H...π interactions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a minor twin component of 0.319.

scholarly journals Crystal structure of 2-methyl-4-[(thiophen-2-yl)methylidene]-1,3-oxazol-5(4H)-one

2015 ◽  
Vol 71 (2) ◽  
pp. o123-o124 ◽  
Author(s):  
Preetika Sharma ◽  
K. N. Subbulakshmi ◽  
B. Narayana ◽  
K. Byrappa ◽  
Rajni Kant
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules ◽  
The Individual

The asymmetric unit of the title compound, C9H7NO2S, contains two crystallographically independent molecules (AandB). Both molecules are almost planar [maximum deviations = 0.047 (1) and 0.090 (1) Å, respectively, for the S atoms] with the oxazole and thiophene rings being inclined to one another by 2.65 (16)° in moleculeAand by 4.55 (15)° in moleculeB. In the crystal, the individual molecules are linkedviaC—H...O hydrogen bonds, forming –A–B–A–B– chains along the [10-1] direction. The chains are linkedviaC—H...π and π–π interactions [intercentroid distances = 3.767 (2) and 3.867 (2) Å] involving inversion-related oxazole and thiophene rings in both molecules, forming a three-dimensional structure.

scholarly journals 3-[2-(4-Fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione

2014 ◽  
Vol 70 (2) ◽  
pp. o226-o227 ◽  
Author(s):  
Joel T. Mague ◽  
Alaa A.-M. Abdel-Aziz ◽  
Adel S. El-Azab
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
The Other ◽  
Side Chain ◽  
Dihedral Angles ◽  
Supramolecular Architecture ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C23H17FN2O3, crystallizes with two independent molecules in the asymmetric unit. The molecules are connected by pairs of N—H...O hydrogen bonds and have slightly different conformations, as indicated by the dihedral angles between the central imidazolidine-2,4-dione ring and its three substituents. In one molecule, these are 60.56 (1) and 82.66 (9)° to the phenyl rings and 84.35 (16)° to the 2-(4-fluorophenyl)-2-oxoethyl side chain. In the other molecule, the corresponding angles are 66.35 (10), 84.94 (9) and 86.31 (16)°. In the crystal, weak C—H...O interactions leading to a three-dimensional supramolecular architecture.

scholarly journals 1-(Furan-2-yl)-2-(2H-indazol-2-yl)ethanone

2014 ◽  
Vol 70 (4) ◽  
pp. o505-o505 ◽  
Author(s):  
Özden Özel Güven ◽  
Gökhan Türk ◽  
Philip D. F. Adler ◽  
Simon J. Coles ◽  
Tuncer Hökelek
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The asymmetric unit of the title compound, C13H10N2O2, contains two crystallographically independent molecules (AandB). The indazole ring systems are approximately planar [maximum deviations = 0.0037 (15) and −0.0198 (15) Å], and their mean planes are oriented at 80.10 (5) and 65.97 (4)° with respect to the furan rings in moleculesAandB, respectively. In the crystal, pairs of C—H...N hydrogen bonds link theBmolecules, forming inversion dimers. These dimers are bridged by theAmoleculesviaC—H...O hydrogen bonds, forming sheets parallel to (011). There are also C—H...π interactions present, and π–π interactions between neighbouring furan and the indazole rings [centroid–centroid distance = 3.8708 (9) Å] of inversion-related molecules, forming a three-dimensional structure.

cis-4,4,10-Trimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]quinolin-11-one hemihydrate

2007 ◽  
Vol 63 (11) ◽  
pp. o4489-o4490 ◽  
Author(s):  
K. Chinnakali ◽  
D. Sudha ◽  
M. Jayagopi ◽  
R. Raghunathan ◽  
Hoong-Kun Fun
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Asymmetric Unit ◽  
Pyrrolidine Ring ◽  
Π Interactions ◽  
Compound C ◽  
Twist Conformation ◽  
Independent Molecules ◽  
A Chain

The asymmetric unit of the title compound, C24H26N2O4S·0.5H2O, contains two independent molecules, A and B, with similar conformations, and a water molecule. The pyrrolidine ring adopts an envelope conformation in molecule A and a twist conformation in molecule B. In both molecules, the pyrrolidine and dihydropyran rings are cis-fused, and the dihydropyran ring has a half-chair conformation. Each of the independent molecules adopts a folded conformation, with the sulfonyl-bound benzene ring lying over the pyridinone ring. The two independent molecules, A and B, are linked together via C—H...O hydrogen bonds and C—H...π interactions. The A–B pairs are linked into a chain along the a axis by O—H...O and C—H...O hydrogen bonds, as well as C—H...π interactions. The inversion- and screw-related molecules in adjacent chains are cross-linked via C—H...O and C—H...N interactions, forming a three-dimensional framework.

scholarly journals Crystal structures ofN-(4-chlorophenyl)-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide andN-(3-chlorophenyl)-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide

2017 ◽  
Vol 73 (4) ◽  
pp. 467-471 ◽  
Author(s):  
S. Subasri ◽  
Timiri Ajay Kumar ◽  
Barij Nayan Sinha ◽  
Venkatesan Jayaprakash ◽  
Vijayan Viswanathan ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Independent Molecules ◽  
Compound Ii ◽  
Ring Motif

The title compounds, C12H12ClN5OS, (I), and C12H12ClN5OS, (II), are 2-[(diaminopyrimidin-2-yl)sulfanyl]acetamides. Compound (II), crystallizes with two independent molecules (AandB) in the asymmetric unit. In each of the molecules, in both (I) and (II), an intramolecular N—H...N hydrogen bond forms anS(7) ring motif. The pyrimidine ring is inclined to the benzene ring by 42.25 (14)° in (I), and by 59.70 (16) and 62.18 (15)° in moleculesAandB, respectively, of compound (II). In the crystal of (I), molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The dimers are linkedviabifurcated N—H...O and C—H...O hydrogen bonds, forming corrugated layers parallel to theacplane. In the crystal of (II), theAmolecules are linked through N—H...O and N—H...Cl hydrogen bonds, forming layers parallel to (100). TheBmolecules are also linked by N—H...O and N—H...Cl hydrogen bonds, also forming layers parallel to (100). The parallel layers ofAandBmolecules are linkedviaN—H...N hydrogen bonds, forming a three-dimensional structure.

scholarly journals Crystal structure of a photobiologically active furanocoumarin fromArtemisia reticulata

2016 ◽  
Vol 72 (4) ◽  
pp. 463-466
Author(s):  
A. K. Bauri ◽  
Sabine Foro ◽  
Nhu Quynh Nguyen Do
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
The Mean ◽  
Independent Molecules

The title furanocoumarin, C14H12O4[systematic name: 9-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one], crystallizes with two independent molecules (AandB) in the asymmetric unit. The two molecules differ essentially in the orientation of the propenyl group with respect to the mean plane of the furanocoumarin moiety; the O—C(H)—C=C torsion angle is 122.2 (7)° in moleculeAand −10.8 (11)° in moleculeB. In the crystal, theAandBmolecules are linkedviaO—H...O hydrogen bonds, forming zigzag –A–B–A–B– chains propagating along [001]. The chains are reinforced by bifurcated C—H...(O,O) hydrogen bonds, forming ribbons which are linkedviaC—H...π and π–π interactions [intercentroid distance = 3.602 (2) Å], forming a three-dimensional structure.

scholarly journals (E)-N-(1H-Pyrrol-2-ylmethylidene)-2-{[(E)-(1H-pyrrol-2-ylmethylidene)amino]methyl}aniline

IUCrData ◽  
2017 ◽  
Vol 2 (4) ◽  
Author(s):  
B. Raghuvarman ◽  
Jayagopi Gayathri ◽  
Kumar Sangeetha Selvan ◽  
P. Sugumar ◽  
M. N. Ponnuswamy
Keyword(s):  
Hydrogen Bonds ◽  
Supramolecular Structure ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Π Interactions ◽  
Type Compound ◽  
Extended Conformation ◽  
Compound C ◽  
Independent Molecules

The title salophene-type compound, C17H16N4, crystallizes with two independent molecules (AandB) in the asymmetric unit. Both (pyrrol-2-yl)methanimine groups have an extended conformation, and anEconformation about the C=N bonds. The pyrrole rings are inclined to the aminobenzylamine ring by 43.7 (3) and 78.9 (2)° in moleculeA, and by 46.8 (3) and 79.3 (3)° in moleculeB, while the pyrrole rings are inclined to one another by 58.9 (3) and 59.9 (3)° in moleculesAandB, respectively. In the crystal, molecules are linked by N—H...N hydrogen bonds, forming chains propagating along thea-axis direction. The chains are linked by C—H...π interactions, forming a three-dimensional supramolecular structure.

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