scholarly journals Crystal structure of [propane-1,3-diylbis(piperidine-4,1-diyl)]bis[(pyridin-4-yl)methanone]–4,4′-oxydibenzoic acid (1/1)

2014 ◽  
Vol 70 (9) ◽  
pp. o1022-o1022
Author(s):  
Emily M. Low ◽  
Robert L. LaDuca
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Three Dimensional ◽  
Acid Group ◽  
Carboxylic Acid Group ◽  
Crystal Direction ◽  
Oriented Parallel ◽  
Supramolecular Chains ◽  
Dimensional Crystal

In the title co-crystal, C25H32N4O2·C14H10O5, molecules are connected into supramolecular chains aligned along [102] by O—H...N hydrogen bonding. These aggregate into supramolecular layers oriented parallel to (20-1) by C—H...O interactions. These layers then stack in anABABpattern along theccrystal direction to give the full three-dimensional crystal structure. The central chain in the dipyridylamide has ananti–anticonformation. The dihedral angle between the aromatic ring planes is 29.96 (3)°. Disorder is noted in some of the residues in the structure and this is manifested in two coplanar dispositions of one statistically disordered carboxylic acid group.

scholarly journals Crystal structure of [propane-1,3-diylbis(piperidine-4,1-diyl)]bis[(pyridin-4-yl)methanone]–isophthalic acid (1/1)

2014 ◽  
Vol 70 (11) ◽  
pp. 298-300
Author(s):  
Nathan H. Murray ◽  
Shannon M. Biros ◽  
Robert L. LaDuca
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Isophthalic Acid ◽  
Axis Direction ◽  
Oriented Parallel ◽  
Supramolecular Chains ◽  
Dimensional Crystal

In the crystal structure of the title co-crystal, C25H32N4O2·C8H6O4, isophthalic acid and [propane-1,3-diylbis(piperidine-4,1-diyl)]bis(pyridin-4-ylmethanone) molecules are connected into supramolecular chains aligned along thecaxis by O—H...N hydrogen bonding. These aggregate into supramolecular layers oriented parallel to theacplane by C—H...O interactions. These layers then stack in anABCDpattern along theb-axis direction by additional C—H...O interactions to give the full three-dimensional crystal structure. The central chain in the dipyridylamide molecule has ananti–gaucheconformation.

scholarly journals catena-Poly[[[aquacopper(II)]-μ-(biphenyl-2,2′-dicarboxylato)-μ-[N,N′-bis(pyridin-4-yl)urea]] 1.25-hydrate]

IUCrData ◽  
2020 ◽  
Vol 5 (5) ◽  
Author(s):  
Ben Uzorka ◽  
Robert L. LaDuca
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Rectangular Grid ◽  
Apical Position ◽  
Grid Topology ◽  
Oriented Parallel ◽  
Dimensional Crystal

In the title compound, {[Cu(C14H8O4)(C11H10N4O)(H2O)]·1.25H2O} n , the CuII cations are coordinated in a square-pyramidal fashion by trans carboxylate O-atom donors from two diphenate (dip) ligands, trans pyridyl N-atom donors from two bis(4-pyridyl)urea (bpu) ligands, and a ligated water molecule in the apical position. [Cu(H2O)(dip)(bpu)] n coordination polymer layer motifs are oriented parallel to (\overline{1}02). These layer motifs display a standard (4,4) rectangular grid topology and stack in an AAA pattern along the a-axis direction to form the full three-dimensional crystal structure of the title compound, mediated by N—H...O and O—H...O hydrogen bonding patterns involving the water molecules of crystallization.

scholarly journals Crystal structure of zymonic acid and a redetermination of its precursor, pyruvic acid

2019 ◽  
Vol 75 (6) ◽  
pp. 858-862 ◽  
Author(s):  
Dominik Heger ◽  
Alexis J. Eugene ◽  
Sean R. Parkin ◽  
Marcelo I. Guzman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Dihedral Angle ◽  
Pyruvic Acid ◽  
Aldol Condensation ◽  
Van Der Waals ◽  
Acid Group ◽  
Hydroxyl Groups ◽  
Carboxylic Acid Group

The structure of zymonic acid (systematic name: 4-hydroxy-2-methyl-5-oxo-2,5-dihydrofuran-2-carboxylic acid), C6H6O5, which had previously eluded crystallographic determination, is presented here for the first time. It forms by intramolecular condensation of parapyruvic acid, which is the product of aldol condensation of pyruvic acid. A redetermination of the crystal structure of pyruvic acid (systematic name: 2-oxopropanoic acid), C3H4O3, at low temperature (90 K) and with increased precision, is also presented [for the previous structure, see: Harata et al. (1977). Acta Cryst. B33, 210–212]. In zymonic acid, the hydroxylactone ring is close to planar (r.m.s. deviation = 0.0108 Å) and the dihedral angle between the ring and the plane formed by the bonds of the methyl and carboxylic acid carbon atoms to the ring is 88.68 (7)°. The torsion angle of the carboxylic acid group relative to the ring is 12.04 (16)°. The pyruvic acid molecule is almost planar, having a dihedral angle between the carboxylic acid and methyl-ketone groups of 3.95 (6)°. Intermolecular interactions in both crystal structures are dominated by hydrogen bonding. The common R 2 2(8) hydrogen-bonding motif links carboxylic acid groups on adjacent molecules in both structures. In zymonic acid, this results in dimers about a crystallographic twofold of space group C2/c, which forces the carboxylic acid group to be disordered exactly 50:50, which scrambles the carbonyl and hydroxyl groups and gives an apparent equalization of the C—O bond lengths [1.2568 (16) and 1.2602 (16) Å]. The other hydrogen bonds in zymonic acid (O—H...O and weak C—H...O), link molecules across a 21-screw axis, and generate an R 2 2(9) motif. These hydrogen-bonding interactions propagate to form extended pleated sheets in the ab plane. Stacking of these zigzag sheets along c involves only van der Waals contacts. In pyruvic acid, inversion-related molecules are linked into R 2 2(8) dimers, with van der Waals interactions between dimers as the only other intermolecular contacts.

The Crystal and Molecular Structure of the 1:1 Adduct Hydrate of Pyrazine-2,3-dicarboxylic Acid with 1,1-Diethylurea

2000 ◽  
Vol 53 (12) ◽  
pp. 999 ◽  
Author(s):  
Graham Smith ◽  
Colin H. L. Kennard
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Dicarboxylic Acid ◽  
Lattice Water Molecule ◽  
Crystal And Molecular Structure ◽  
Acid Group ◽  
X Ray Diffraction ◽  
Carboxylic Acid Group ◽  
X Ray ◽  
Bonding Interaction

The adduct hydrate of 1,1-diethylurea with pyrazine-2,3-dicarboxylic acid, [(C6H4N2O4)(C5H12N2O)].H2O has been prepared and characterized using low-temperature single-crystal X-ray diffraction methods. A primary asymmetric cyclic hydrogen-bonding interaction, similar to those found in other adducts of 1,1-diethylurea with the nitro-substituted aromatic acids, was found between the amide group of the substituted urea and one carboxylic acid group of the acid. Further peripheral hydrogen-bonding associations involving both the f irst and the second carboxylic acid groups, urea and the lattice water molecule result in a ribbon polymer structure.

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.

scholarly journals 2-[1-(4-Bromophenyl)-2-nitroethyl]hexanoic acid

2014 ◽  
Vol 70 (5) ◽  
pp. o518-o518
Author(s):  
Yanpeng Zhang ◽  
Can Zhang ◽  
Ai-Bao Xia
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Nitro Group ◽  
Benzene Ring ◽  
Acid Group ◽  
Hexanoic Acid ◽  
Dihedral Angles ◽  
Carboxylic Acid Group

In the crystal structure of the title compoud, C14H18BrNO4, molecules are linked by a strong O—H...O hydrogen bond and weaker C—H...O interactions. The benzene ring makes dihedral angles of 3.67 (3) and 72.63 (3)° with the carboxylic acid group and the nitro group, respectively.

scholarly journals Crystal structure of 4-(3-carboxypropanamido)-2-hydroxybenzoic acid monohydrate

2014 ◽  
Vol 70 (12) ◽  
pp. o1254-o1255 ◽  
Author(s):  
Muhammad Nawaz Tahir ◽  
Muhammad Naeem Ahmed ◽  
Arshad Farooq Butt ◽  
Hazoor Ahmad Shad
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Water Molecule ◽  
Organic Molecule ◽  
Three Dimensional ◽  
Acid Group ◽  
The Other ◽  
Hydroxybenzoic Acid ◽  
Dimensional Network

In the title hydrate, C11H11NO6·H2O, the organic molecule is approximately planar (r.m.s. deviation for the non-H atoms = 0.129 Å) and an intramolecular O—H...O hydrogen bond closes anS(6) ring. In the crystal, the benzoic acid group participates in an O—H...O hydrogen bond to the water molecule and accepts a similar bond from another water molecule. The other –CO2H group forms a carboxylic acid inversion dimer, thereby forming anR22(8) loop. These bonds, along with N—H...O and C—H...O interactions, generate a three-dimensional network.

scholarly journals 2-(1H-Tetrazol-1-yl)acetic acid monohydrate

2012 ◽  
Vol 68 (8) ◽  
pp. o2561-o2561
Author(s):  
Wen-Xiang Wang
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Acid Group ◽  
Two Dimensional ◽  
Carboxylic Acid Group ◽  
Compound C ◽  
Dimensional Network

The crystal structure of the title compound, C3H4N4O2·H2O, exhibits O—H...O and O—H...N hydrogen bonds, which lead to the formation of a two-dimensional network parallel to thebcplane. The dihedral angle between the ring and the carboxylic acid group is 84.6 (14)°.

A two-dimensional copper(II) coordination polymer based on 2-propyl-1H-imidazole-4,5-dicarboxylic acid

2015 ◽  
Vol 71 (2) ◽  
pp. 152-154 ◽  
Author(s):  
Di-Chang Zhong ◽  
Hua-Bin Guo ◽  
Ji-Hua Deng ◽  
Ping Lian ◽  
Xu-Zhong Luo
Keyword(s):  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Dicarboxylic Acid ◽  
Three Dimensional ◽  
Acid Group ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Carboxylic Acid Group ◽  
X Ray ◽  
Hydrogen Bond Interactions

Single-crystal X-ray diffraction analysis of poly[bis(μ2-5-carboxy-2-propyl-1H-imidazole-4-carboxylato-κ3N3,O4:O5)copper(II)], [Cu(C8H9N2O4)2)]n, indicates that one carboxylic acid group of the 2-propyl-1H-imidazole-4,5-dicarboxylic acid (H3PDI) ligand is deprotonated. The resulting H2PDI−anion, acting as a bridge, connects the CuIIcations to form a two-dimensional (4,4)-connected layer. Adjacent layers are further linked through interlayer hydrogen-bond interactions, resulting in a three-dimensional supramolecular structure.

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