scholarly journals Crystal structure of a new phenyl(morpholino)methanethione derivative: 4-[(morpholin-4-yl)carbothioyl]benzoic acid

2020 ◽  
Vol 76 (4) ◽  
pp. 581-584
Author(s):  
Finagnon Hyacinthe Agnimonhan ◽  
El-Eulmi Bendeif ◽  
Léon Ahoussi Akanni ◽  
Ahokannou Fernand Gbaguidi ◽  
Eddy Martin ◽  
...  
Keyword(s):  
Benzoic Acid ◽  
Crystal Packing ◽  
Molecular Geometry ◽  
Chair Conformation ◽  
Acid Group ◽  
Monoclinic Space Group ◽  
Carboxylic Acid Group ◽  
Molecular Arrangement ◽  
Carboxylic Groups ◽  
Morpholine Ring

4-[(Morpholin-4-yl)carbothioyl]benzoic acid, C12H13NO3S, a novel phenyl(morpholino)methanethione derivative, crystallizes in the monoclinic space group P21/n. The morpholine ring adopts a chair conformation and the carboxylic acid group is bent out slightly from the benzene ring mean plane. The molecular geometry of the carboxylic group is characterized by similar C—O bond lengths [1.266 (2) and 1.268 (2) Å] as the carboxylate H atom is disordered over two positions. This molecular arrangement leads to the formation of dimers through strong and centrosymmetric low barrier O—H...O hydrogen bonds between the carboxylic groups. In addition to these intermolecular interactions, the crystal packing consists of two different molecular sheets with an angle between their mean planes of 64.4 (2)°. The cohesion between the different layers is ensured by C—H...S and C—H...O interactions.

Supramolecular architectures ofN-acetyl-L-proline monohydrate andN-benzyl-L-proline

2013 ◽  
Vol 69 (11) ◽  
pp. 1390-1396 ◽  
Author(s):  
P. Rajalakshmi ◽  
N. Srinivasan ◽  
R. V. Krishnakumar ◽  
Ibrahim Abdul Razak ◽  
Mohd Mustaqim Rosli
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Acid Group ◽  
Monoclinic Space Group ◽  
Carboxylic Acid Group ◽  
Neutral Form ◽  
Pyrrolidine Ring ◽  
Solvent Water ◽  
Supramolecular Architectures ◽  
Packing Interactions

The title compounds,N-acetyl-L-proline monohydrate, C7H11NO3·H2O, (I), andN-benzyl-L-proline, C12H15NO2, (II), crystallize in the monoclinic space groupP21withZ′ = 1 andZ′ = 2, respectively. The conformation of Cγwith respect to the carboxylic acid group in (I) is Cγ-exoor UP pucker, with the pyrrolidine ring twisted, while in (II), it is Cγ-endoor DOWN, with the pyrrolidine ring assuming an envelope conformation. The crystal packing interactions in (I) are composed of two substructures, one characterized by anR66(24) motif through O—H...O hydrogen bonds and the other by anR44(23) ring through C—H...O interactions. In (II), the crystal packing interactions consist of N—H...O and C—H...O hydrogen bonds. Proline (Pro) exists in its neutral form in (I) and is zwitterionic in (II). This difference in the ionization states of Pro is manifested through the absence of N—H...O and presence of O—H...O interactions in (I), and the presence of N—H...O and absence of O—H...O hydrogen bonds in (II). While C—H...O interactions are present in both (I) and (II), the geometry of the synthons formed by them and their mode of participation in intermolecular interactions is different. Though the title compounds differ significantly in terms of modifications in the Pro skeleton, the differences in their supramolecular structures may also be viewed as a result of the molecular recognition facilitated by the presence of a solvent water molecule in (I) and the zwitterionic state of the amino acid in (II).

scholarly journals Some Decomposition Routes in the Mass Spectra of Aromatic Carboxylic Acids

1965 ◽  
Vol 20 (7) ◽  
pp. 883-887 ◽  
Author(s):  
J. H. Beynon ◽  
B. E. Job ◽  
A. E. Williams
Keyword(s):  
Carboxylic Acid ◽  
Benzoic Acid ◽  
Terephthalic Acid ◽  
Phthalic Acid ◽  
Mass Spectra ◽  
Deuterium Atom ◽  
Acid Group ◽  
Isophthalic Acid ◽  
Carboxylic Acid Group ◽  
Hydrogen Atoms

The mass spectra of benzoic acid, phthalic acid, isophthalic acid and terephthalic acid, together with the analogues deuterated on the carboxylic acid group have been studied. Exchange of the deuterium atom with hydrogen atoms on the positions ortho to a carboxylic acid group on the aromatic ring has been studied using meta-stable peaks.

scholarly journals Crystal structure of (E)-4-{2-[4-(allyloxy)phenyl]diazenyl}benzoic acid

2014 ◽  
Vol 70 (12) ◽  
pp. 499-502
Author(s):  
Md. Lutfor Rahman ◽  
Mashitah Mohd. Yusoff ◽  
Jamil Ismail ◽  
Huey Chong Kwong ◽  
Ching Kheng Quah
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Benzoic Acid ◽  
Title Compound ◽  
Acid Group ◽  
Dihedral Angles ◽  
Carboxylic Acid Group ◽  
Compound C ◽  
Benzene Rings

The title compound, C16H14N2O3, has anEconformation about the azobenzene [—N=N– = 1.2481 (16) Å] linkage. The benzene rings are almost coplanar [dihedral angle = 1.36 (7)°]. The O atoms of the carboxylic acid group are disordered over two sets of sites and were refined with an occupancy ratio of 0.5:0.5. The two disordered components of the carboxylic acid group make dihedral angles of 1.5 (14) and 3.8 (12)° with the benzene ring to which they are attached. In the crystal, molecules are linkedviapairs of O—H...O hydrogen bonds, forming inversion dimers. The dimers are connectedviaC—H...O hydrogen bonds, forming ribbons lying parallel to [120]. These ribbons are linkedviaC—H...π interactions, forming slabs parallel to (001).

The Crystal Structure of Acifluorfen {5-[2-Chloro-4-(trifluoromethyl)-phenoxy]-2-nitrobenzoic Acid}

1987 ◽  
Vol 40 (6) ◽  
pp. 1131 ◽  
Author(s):  
CHL Kennard ◽  
G Smith ◽  
T Hari
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Phenyl Ring ◽  
Acid Group ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Carboxylic Acid Group ◽  
X Ray ◽  
Nitrobenzoic Acid ◽  
Cell Dimensions

The crystal structure of the herbicide acifluorfen (5-[(2-chloro-4-trifluoromethyl)]phenoxy-2- nitrobenzoic acid] has been determined by X-ray diffraction and refined to a residual of 0.051for 1124 observed reflections. Crystals are monoclinic, space group C2/c with cell dimensions a 26.848(7), b 8 .O29(2), c 19 .Ol4(6) �, ,R l34.72(2)� and Z 8. The molecules form centrosymmetric hydrogen-bonded cyclic dimers [O---0, 2.637(7) �] with the carboxylic acid group and the phenoxy group synclinally related to the first phenyl ring while the nitro substituent isessentially coplanar with the ring.

Crystal structure of 2-(2,6-Dichlorophenylcarbamoyl)benzoic acid

1982 ◽  
Vol 35 (9) ◽  
pp. 1933 ◽  
Author(s):  
CHL Kennard ◽  
G Smith ◽  
GF Katekar
Keyword(s):  
Crystal Structure ◽  
Benzoic Acid ◽  
Dihedral Angle ◽  
Acid Amide ◽  
Three Dimensional ◽  
Direct Methods ◽  
Acid Group ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
A Cell

The crystal structure of 2-(2,6-dichlorophenylcarbamoyl)benzoic acid has been determined by direct methods from three-dimensional X-ray diffraction data and refined to R 0.076 for 971 'observed' reflections. Crystals are monoclinic, space group P21/c with Z4 in a cell of dimensions a 12.150(6), b l3.629(6), c 8.368(4) �, β lO3.75(4)�. The molecules form centrosymmetric hydrogen-bonded cyclic dimers [O. . .O, 2.64(1) �] with the carboxylic acid group lying in the approximate plane of the attached benzene ring (dihedral angle 7.63�). This is in turn almost parallel to the 2,6-dichlorophenyl substituent group on the acid amide (dihedral angle 4.14�). The amide group is synclinally related to the ring systems in a similar way to that found in other phthalamic acids.

scholarly journals 2,8-Dimethyltricyclo[5.3.1.13,9]dodecane-syn-2,syn-8-diol–propanoic acid (1/1)

2009 ◽  
Vol 65 (6) ◽  
pp. o1241-o1241 ◽  
Author(s):  
Yuji Mizobe ◽  
Roger Bishop ◽  
Donald C. Craig ◽  
Marcia L. Scudder
Keyword(s):  
Carboxylic Acid ◽  
Layer Structure ◽  
Acid Group ◽  
Propanoic Acid ◽  
Monoclinic Space Group ◽  
Carboxylic Acid Group ◽  
Screw Axis ◽  
Supramolecular Synthon ◽  
Compound C ◽  
Hydrogen Bonded

The racemic title compound, C14H24O2·C3H6O2, crystallizes in the monoclinic space groupP21/cas a 1:1 diol/carboxylic acid cocrystal,A–B. The lattice incorporates infinite chains of the alcohol–carboxylic acid–alcohol supramolecular synthon, (...O—H...O=C(R)—O—H...O—H...), in which the hydrogen-bonded molecules (A—B—A)nsurround a pseudo-threefold screw axis. The carboxylic acid group functions like an extended alcohol hydroxy group. Each diol,A, takes part in two such threefold screw arrangements, leading to a hydrogen-bonded layer structure, with adjacent layers containing diol molecules of opposite handedness. The central C atom of the propano bridge is disordered over two sites of occupancies 0.75 (1) and 0.25 (1). The methyl group of the propanoic acid molecule is disordered over two sites of occupancies 0.68 (1) and 0.32 (1).

scholarly journals Cinnarizinium 3,5-dinitrosalicylate

2012 ◽  
Vol 68 (4) ◽  
pp. o1165-o1166 ◽  
Author(s):  
Alaloor S. Dayananda ◽  
Hemmige S. Yathirajan ◽  
Thomas Gerber ◽  
Eric Hosten ◽  
Richard Betz
Keyword(s):  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Hydroxy Group ◽  
Tertiary Amine ◽  
Title Compound ◽  
Chair Conformation ◽  
Acid Group ◽  
Carboxylic Acid Group ◽  
Phenolic Hydroxy Group ◽  
Phenolic Hydroxy

The title compound [systematic name: 4-diphenylmethyl-1-(3-phenylprop-2-en-1-yl)-piperazin-1-ium 2-carboxy-4,6-dinitrophenolate], C26H29N2+·C7H3N2O7−, is the dinitrosalicylate salt of a tertiary amine. Deprotonation of the carboxylic acid group occurred on the phenolic hydroxy group. The diazacyclohexane ring adopts a chair conformation. Intramolecular O—H...O and intermolecular C—H...O and N—H...O hydrogen bonds are observed. The N—H...O hydrogen bonds are bifurcated at the H atom and connect the cinnarizinium and 3,5-dinitrosalicylate ions together. Intermolecular C—H...O hydrogen bonds connect the components into layers perpendicular to the crystallographicaaxis.

scholarly journals Crystallographic and DFT Studies on Pyrrolo[1,2-c]imidazole Scaffolds

2014 ◽  
Vol 2014 ◽  
pp. 1-8
Author(s):  
Manikandan Jayaraman ◽  
Rajarathinam Balakrishnan ◽  
Kannan Muthu ◽  
Manivel Panneerselvam ◽  
Vasuki Gnanasambandam ◽  
...  
Keyword(s):  
Density Functional ◽  
Crystal Packing ◽  
Stable State ◽  
Chair Conformation ◽  
Unit Cell ◽  
Basis Set ◽  
Monoclinic Space Group ◽  
Cell Parameters ◽  
B3lyp Method ◽  
The Stability

The crystal structures of the compounds C15H14N4O2 (1) and C16H16N4O4 (2) are reported and analyzed by single crystal X-ray diffraction technique. Compounds (1) and (2) crystallized in monoclinic space group P21/c and Cc with four molecules in the unit cell, respectively. The unit cell parameters for compound (1) are a = 11.4501(15) Å, b = 9.7869(11) Å, c = 12.3653(15) Å, β = 90.997(11)°, and Volume = 1385.5(3) Å3 and for compound (2) are a = 13.865(2) Å, b = 6.9538(8) Å, c = 16.841(2) Å, β = 98.602(11)°, and Volume = 1605.4(4) Å3. In both compounds (1) and (2), the pyrrolidine ring adopts half-chair conformation. Moreover, both inter- and intramolecular N–H⋯O hydrogen bonds stabilize the crystal structure and play a crucial role in crystal packing. This intermolecular interaction alone constructs C11 chain motif in both compounds. It is also supported by weak intermolecular π-π interaction which is essential for the stability of the crystal packing. Further, the Density Functional Theory (B3LYP) method with standard 6-31G basis set was used in the calculation and calculated geometrical parameter is correlated with the corresponding experimental data. The obtained HOMO and LUMO energies are in negative values indicating that the compounds are in stable state.

scholarly journals Crystal structure of di-μ-benzato-κ4O:O′-bis[aqua(benzato-κO)(benzato-κ2O,O′)(2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)europium(III)]–benzoic acid (1/2)

2014 ◽  
Vol 70 (9) ◽  
pp. m328-m329
Author(s):  
Frankie White ◽  
Richard E. Sykora
Keyword(s):  
Hydrogen Bonding ◽  
Benzoic Acid ◽  
Intramolecular Hydrogen Bonding ◽  
Acid Group ◽  
Inversion Symmetry ◽  
Intermolecular Hydrogen Bonding ◽  
Crystalline Compound ◽  
Carboxylic Acid Group ◽  
Intramolecular Hydrogen ◽  
The Eu

The title compound, [Eu2(C7H5O2)6(C15H11N3)2(H2O)2]·2C7H6O2, is a co-crystalline compound containing a dinuclear EuIIIcoordination complex with inversion symmetry co-crystallized with benzoic acid in a 1:2 ratio. The Eu3+ions within the dimer are nine-coordinate, containing one tridentate terpyridine, one water, and four benzoate ions, two of which bridge the Eu3+ions. Of the four benzoate ligands coordinating to each Eu3+position, three distinct coordination modes [monodentate, bidentate–chelating, and bidentate–bridging (twice)] are observed. Within the crystal, there are two additional uncoordinating benzoic acid molecules per dinuclear complex. Within the dimer, the water bound to each Eu3+ion participates in intramolecular hydrogen bonding with a coordinating benzoate. Additionally, the carboxylic acid group on the benzoic acid participates in intermolecular hydrogen bonding with a benzoate ligand bound to the dimer complex.

scholarly journals Crystal structure of (6-bromo-2-oxo-2H-chromen-4-yl)methyl morpholine-4-carbodithioate

2015 ◽  
Vol 71 (7) ◽  
pp. o489-o490
Author(s):  
K. Mahesh Kumar ◽  
K. R. Roopashree ◽  
M. Vinduvahini ◽  
O. Kotresh ◽  
H. C. Devarajegowda
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Chair Conformation ◽  
Ring System ◽  
Maximum Deviation ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Morpholine Ring ◽  
Chromene Ring

In the title compound, C15H14BrNO3S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.034 (2) Å, and the morpholine ring adopts a chair conformation. The dihedral angle between best plane through the 2H-chromene ring system and the morpholine ring is 86.32 (9)°. Intramolecular C—H...S hydrogen bonds are observed. In the crystal, inversion-related C—H...S and C—H...O interactions generateR22(10) andR22(8) rings patterns, respectively. In addition, the crystal packing features π–π interactions between fused benzene rings [centroid–centroid distance = 3.7558 (12) Å].

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