scholarly journals (4-Carboxybenzyl)triphenylphosphonium hexafluoridophosphate tetrahydrofuran monosolvate

IUCrData ◽  
2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Joseph R. Traver ◽  
Gary L. Guillet ◽  
Patrick C. Hillesheim
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Oxygen Atom ◽  
Solvent Molecule ◽  
Acid Group ◽  
Asymmetric Unit ◽  
Carboxylic Acid Group ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Phenyl Rings

The title compound, C26H22O2P+·PF6 −·C4H7O, crystallizes as a cation-anion pair with a single solvent molecule in the asymmetric unit. Hydrogen bonding occurs between the carboxylic acid group on the cation and the oxygen atom of the solvent molecule. Longer hydrogen-bonding interactions are observed between fluorine atoms of the anion and H atoms on the phenyl rings of the cation.

scholarly journals Dimethylammonium 2-amino-5-nitroterephthalate hemihydrate

IUCrData ◽  
2016 ◽  
Vol 1 (1) ◽  
Author(s):  
Martin Krueger ◽  
Martin Albat ◽  
Florian Pieper ◽  
Norbert Stock
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Water Molecule ◽  
Rotation Axis ◽  
Acid Group ◽  
Amino Group ◽  
Carboxylate Group ◽  
Asymmetric Unit ◽  
Carboxylic Acid Group ◽  
Compound C

The asymmetric unit of the title compound, C2H8N+·C8H5N2O6−·0.5H2O, comprises a monodeprotonated 2-amino-5-nitroterephthalate anion and a dimethylammonium counter-ion on general positions and a water molecule that lies on a twofold rotation axis. Extensive hydrogen bonding is observed between the carboxylate group and the dimethylammonium ion, the water molecule and the carboxylic acid group, as well as between the amino group, the water molecule and the carboxylic acid group (N—H...O and O—H...O hydrogen bonds are involved).

scholarly journals Crystal structure of 3-benzamido-1-(4-nitrobenzyl)quinolinium trifluoromethanesulfonate

2016 ◽  
Vol 72 (5) ◽  
pp. 747-750
Author(s):  
Mariana Nicolas-Gomez ◽  
Iván J. Bazany-Rodríguez ◽  
Eduardo Plata-Vargas ◽  
Simón Hernández-Ortega ◽  
Alejandro Dorazco-González
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Organic Cations ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Group Interactions ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Phenyl Rings ◽  
Supramolecular Chains

In the title compound, C23H18N3O3+·CF3SO3−, the asymmetric unit contains two crystallographically independent organic cations with similar conformations. Each cation shows a moderate distortion between the planes of the amide groups and the quinolinium rings with dihedral angles of 14.90 (2) and 31.66 (2)°. The quinolinium and phenyl rings are slightly twisted with respect to each other at dihedral angles of 6.99 (4) and 8.54 (4)°. The trifluoromethanesulfonate anions are linked to the organic cationsviaN—H...O hydrogen-bonding interactions involving the NH amide groups. In the crystal, the organic cations are linked by weak C—H...O(nitro group) interactions into supramolecular chains propagating along theb-axis direction.

scholarly journals 4,4′-Dimethoxybiphenyl-3,3′-dicarboxylic acid

2014 ◽  
Vol 70 (5) ◽  
pp. o615-o615 ◽  
Author(s):  
Fredrik Lundvall ◽  
David Stephen Wragg ◽  
Pascal D. C. Dietzel ◽  
Helmer Fjellvåg
Keyword(s):  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Dicarboxylic Acid ◽  
Title Compound ◽  
Methoxy Group ◽  
Acid Group ◽  
Asymmetric Unit ◽  
Carboxylic Acid Group ◽  
Compound C ◽  
Solvothermal Conditions

The title compound, C16H14O6, was recrystallized under solvothermal conditions. The molecules are located on inversion centres, with one complete molecule generated from the asymmetric unit by inversion. There are intramolecular O—H...O hydrogen bonds involving the carboxylic acid group and the O atom of the adjacent methoxy group. In the crystal, molecules are linkedviaO—H...O hydrogen bonds, forming chains propagating along [100]. The chains are linkedviaC—H...O hydrogen bonds, forming sheets parallel to (001).

scholarly journals Crystal structure of (2′,3,6′-trichlorobiphenyl-2-yl)boronic acid tetrahydrofuran monosolvate

2015 ◽  
Vol 71 (12) ◽  
pp. 1471-1474 ◽  
Author(s):  
Krzysztof Durka ◽  
Tomasz Kliś ◽  
Janusz Serwatowski
Keyword(s):  
Boronic Acid ◽  
Halogen Bond ◽  
Solvent Molecule ◽  
Halogen Bonding ◽  
Acid Group ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Phenyl Rings ◽  
Hydroxy Groups ◽  
Centrosymmetric Dimers

The title compound, C12H8BCl3O2·C4H8O, crystallizes as a tetrahydrofuran monosolvate. The boronic acid group adopts asyn–anticonformation and is significantly twisted along the carbon–boron bond by 69.2 (1)°, due to considerable steric hindrance from the 2′,6′-dichlorophenyl group that is locatedorthoto the boronic acid substituent. The phenyl rings of the biphenyl are almost perpendicular to one another, with a dihedral angle of 87.9 (1)° between them. In the crystal, adjacent molecules are linkedviaO—H...O interactions to form centrosymmetric dimers withR22(8) motifs, which have recently been shown to be energetically very favourable. The hydroxy groups are in ananticonformation and are also engaged in hydrogen-bonding interactions with the O atom of the tetrahydrofuran solvent molecule. Cl...Cl halogen-bonding interactions [Cl...Cl = 3.464 (1) Å] link neigbouring dimers into chains running along [010]. Further aggregation occurs due to an additional Cl...Cl halogen bond [Cl...Cl = 3.387 (1) Å].

scholarly journals 2-(2-Hydroxyethylamino)-3-phenyl-1-benzofuro[3,2-d]pyrimidin-4(3H)-one dichloromethane hemisolvate

2009 ◽  
Vol 65 (6) ◽  
pp. o1330-o1330
Author(s):  
Zheng-Hong Zhang ◽  
Xiao-Ling Liu ◽  
Long-Ju Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Solvent Molecule ◽  
Maximum Deviation ◽  
Special Position ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Fused Ring ◽  
Phenyl Rings

In the title compound, C18H15N3O3·0.5CH2Cl2, the fused ring benzofuro[2,3-d]pyrimidine system is essentially planar [maximum deviation 0.029 (1) Å]. The planes of the pyrimidinone and phenyl rings are nearly perpendicular [dihedral angle = 87.50 (14)°]. The packing of the molecules in the crystal structure is governed mainly by intermolecular O—H...O and N—H...O hydrogen-bonding interactions and intermolecular π–π interactions between benzofuro[3,2-d]pyrimidine units [the interplanar distances areca3.4 and 3.5 Å, and the distances between adjacent ring centroids are in the range 3.64 (1)–3.76 (1) Å]. The dichloromethane solvent molecule lies on a special position.

scholarly journals (Z)-3-(4-Methylbenzylidene)-4-oxopentanoic acid

IUCrData ◽  
2016 ◽  
Vol 1 (12) ◽  
Author(s):  
Youness Boukharsa ◽  
Hamadoun Abba Touré ◽  
Jamal Taoufik ◽  
Hanane Benzeid ◽  
M'hammed Ansar
Keyword(s):  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Levulinic Acid ◽  
Acid Group ◽  
Asymmetric Unit ◽  
Carboxylic Acid Group ◽  
Compound C ◽  
Independent Molecules

The title compound, C13H14O3, a levulinic acid derivative, crystallizes with two independent molecules (AandB) in the asymmetric unit. The compound adopts aZconfiguration about the C=C bonds in both molecules. The dihedral angle between the toluene ring and the carboxylic acid group is 72.83 (7)° in moleculeAand 83.64 (8)° in moleculeB. The toluene rings are inclined to the ketone substituents by 27.03 (9)° forAand 30.84 (6)° forB. In the crystal, like molecules are linked by pairs of O—H...O hydrogen bonds, formingA–AandB-Binversion dimers.

The inner salt 4-carboxy-2-(pyridinium-4-yl)-1H-imidazole-5-carboxylate monohydrate

2006 ◽  
Vol 62 (7) ◽  
pp. o2751-o2752 ◽  
Author(s):  
Ting Sun ◽  
Jian-Ping Ma ◽  
Ru-Qi Huang ◽  
Yu-Bin Dong
Keyword(s):  
Carboxylic Acid ◽  
Dihedral Angle ◽  
Title Compound ◽  
Acid Group ◽  
Planar Structure ◽  
Carboxyl Group ◽  
Carboxylic Acid Group ◽  
Pyridyl Group ◽  
Compound C

In the title compound, C10H7N3O4·H2O, one carboxyl group is deprotonated and the pyridyl group is protonated. The inner salt molecule has a planar structure, apart from the carboxylic acid group, which is tilted from the imidazole plane by a small dihedral angle of 7.3 (3)°.

2,4,6-Trimethylpyridine-3,5-dicarbonitrile

2006 ◽  
Vol 62 (7) ◽  
pp. o2765-o2767
Author(s):  
Hong-Li Wang ◽  
Bin Zhang ◽  
Yi Dai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hydrogen Bonding Interactions

The title compound, C10H9N3, is essently planar, except for the methyl H atoms. The asymmetric unit consists of two molecules. In the crystal structure, weak intramolecular C—H...N hydrogen-bonding interactions occur, linking the molecules into chains propagating along the a axis.

The significance of the Cα substituent in the selective inhibition of matrix metalloproteinases 1 and 9

2011 ◽  
Vol 392 (11) ◽  
Author(s):  
Riyad Domingo ◽  
Kelly Chibale ◽  
Edward D. Sturrock
Keyword(s):  
Hydrogen Bonding ◽  
Matrix Metalloproteinases ◽  
Active Sites ◽  
Unsaturated Compound ◽  
Selective Inhibition ◽  
Acid Group ◽  
Side Chain ◽  
Carboxylic Acid Group ◽  
Lead Compounds ◽  
Hydrogen Bonding Interactions

Abstract Matrix metalloproteinases (MMPs) cleave and degrade most components of the extracellular matrix, and unregulated MMP activity has been correlated to cancer and metastasis. Hence there is a burgeoning need to develop inhibitors that bind selectively to structurally similar MMPs. The inhibition profiles of peptidomimetics containing Cα substituents at the α,β unsaturated carbon were evaluated against the recombinant forms of ADAM17, MMP1, and MMP9. The dicarboxylic acid D2 and hydroxamate C2 inhibited MMP9 but not MMP1. The unsaturated compound E2 displayed selective inhibition for MMP1, compared with the saturated precursor C2, with an IC50 value of 3.91 μm. The molecular basis for this selectivity was further investigated by the molecular docking of E2 and D2 into the active sites of MMP1 and MMP9. These data demonstrate hydrogen-bonding interactions between the carbonyl group of the Cα substituent of E2 and the side chain of Asn180 present in the active site of MMP1. Conversely, the docked MMP9-D2 structure shows hydrophobic and hydrogen bonding between the ligand’s morpholine substituent and second carboxylic acid group with Leu187 and an amide, respectively. This study suggests that substituents other than P1′ and P2′ may confer selectivity among MMPs and may aid in the search for novel lead compounds.

scholarly journals Crystal structure of betulinic acid methanol monosolvate

2014 ◽  
Vol 70 (12) ◽  
pp. o1242-o1243 ◽  
Author(s):  
Wei Tang ◽  
Neng-Hua Chen ◽  
Guo-Qiang Li ◽  
Guo-Cai Wang ◽  
Yao-Lan Li
Keyword(s):  
Carboxylic Acid ◽  
Solvent Molecule ◽  
Acid Group ◽  
Carboxylic Acid Group ◽  
Syzygium Jambos ◽  
Carboxylic Acid Groups ◽  
Pentacyclic Triterpenoid ◽  
Naturally Occurring ◽  
Dimensional Network ◽  
Chinese Medicinal Plant

The title compound [systematic name: 3β-hydroxylup-20(29)-en-28-oic acid methanol monosolvate], C30H48O3·CH3OH, is a solvent pseudopolymorph of a naturally occurring plant-derived lupane-type pentacyclic triterpenoid, which was isolated from the traditional Chinese medicinal plantSyzygium jambos(L.) Alston. The dihedral angle between the planes of the carboxylic acid group and the olefinic group is 12.17 (18)°. TheA/B,B/C,C/DandD/Ering junctions are alltrans-fused. In the crystal, O—H...O hydrogen bonds involving the hydroxy and carboxylic acid groups and the methanol solvent molecule give rise to a two-dimensional network structure lying parallel to (001).

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