scholarly journals 4-Bromobenzoic acid–6-(4-bromophenyl)-3-methyl-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole (1/1)

2012 ◽  
Vol 68 (4) ◽  
pp. o1185-o1186
Author(s):  
Kamini Kapoor ◽  
Vivek K. Gupta ◽  
Satya Paul ◽  
Seema Sahi ◽  
Rajni Kant
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Maximum Deviation ◽  
Carboxyl Group ◽  
Stacking Interactions ◽  
Acid Molecule ◽  
Ring Plane ◽  
Title 1 ◽  
Benzene Ring Plane

In the title 1:1 co-crystal, C10H7BrN4S·C7H5BrO2, the triazolothiadiazole system is approximately planar [with a maximum deviation of 0.030 (4) Å] and forms a dihedral angle of 8.6 (1)° with the bromophenyl ring. In the carboxylic acid molecule, the carboxyl group is rotated by 6.4 (3)° out of the benzene ring plane. The crystal structure features O—H...N and C—H...O hydrogen bonds, π–π stacking interactions [centroid–centroid distances = 3.713 (2), 3.670 (2) and 3.859 (3) Å] and short S...N [2.883 (4) Å] contacts.

scholarly journals 4-Aminobenzoic acid–quinoline (1/1)

IUCrData ◽  
2016 ◽  
Vol 1 (4) ◽  
Author(s):  
P. Sivakumar ◽  
S. Sudhahar ◽  
S. Israel ◽  
G. Chakkaravarthi
Keyword(s):  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Carboxyl Group ◽  
Acid Molecule ◽  
Aminobenzoic Acid ◽  
Title 1 ◽  
Π Stacking

In the title 1:1 adduct, C9H7N·C7H7NO2, the carboxyl group is twisted at an angle of 5.42 (8) Å with respect to its attached benzene ring. In the crystal, the carboxylic acid molecule is linked to the quinoline molecule by an O—H...N hydrogen bond. The 4-aminobenzoic acid molecules are linked by N—H...O hydrogen bonds, forming sheets propagating in (001). Weak aromatic π–π stacking [centroid-to-centroid distances = 3.758 (1) and 3.888 (1) Å] interactions also occur.

scholarly journals Crystal structure of (E)-hex-2-enoic acid

2015 ◽  
Vol 71 (5) ◽  
pp. o323-o323 ◽  
Author(s):  
Tim Peppel ◽  
Marcel Sonneck ◽  
Anke Spannenberg ◽  
Sebastian Wohlrab
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Enoic Acid ◽  
Acid Molecule ◽  
Unsaturated Carboxylic Acid ◽  
Compound C

The crystal structure of the title compound, C6H10O2, an α,β-unsaturated carboxylic acid, displays carboxylic acid inversion dimers linked by pairs of O—H...O hydrogen bonds. The packing is characterized by layers of acid dimers. All the non-H atoms of the (E)-hex-2-enoic acid molecule lie almost in the same plane (r.m.s. deviation for the non-H atoms = 0.018 Å).

scholarly journals 2-[2,6-Bis(pyrazin-2-yl)pyridin-4-yl]benzoic acid

2014 ◽  
Vol 70 (5) ◽  
pp. o577-o578 ◽  
Author(s):  
Ying Shuai ◽  
Xiang-Yang Wang ◽  
Jing-Wei Dai ◽  
Jian-Zhong Wu
Keyword(s):  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Pyridine Ring ◽  
Dihedral Angles ◽  
Supramolecular Network ◽  
Carboxyl Group ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Ring Plane ◽  
Compound C

In the title compound, C20H13N5O2, the two pyrazine rings are nearly coplanar with the central pyridine ring, forming dihedral angles of 2.21 (9) and 4.57 (9)°. In contrast, the strong steric hindrance caused by theortho-carboxyl group on the phenyl ring makes this ring rotate out of the attached pyridine ring plane by 52.60 (9)°. The carboxyl group is twisted from the phenyl ring by 22.6 (1)°. In the crystal, aromatic π–π stacking interactions [centroid–centroid distances = 3.9186 (4) and 3.9794 (5) Å] occur between the antiparallel molecules, generating infinite chains along [100]. O—H...O hydrogen bonds connect the chains, leading to the formation of a two-dimensional supramolecular network parallel to (010). Intermolecular C—H...N hydrogen bonds are also observed.

scholarly journals (E)-2-{[(5-Chloro-2-methoxyphenyl)imino]methyl}-4-nitrophenol

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Gönül Sevde Öv Bodur ◽  
Metin Yavuz ◽  
Necmi Dege ◽  
Hakan Bülbül ◽  
Erbil Ağar
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Methoxy Group ◽  
Crystal Packing ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Compound C ◽  
Phenol Ring

The title compound, C14H11ClN2O4, is a Schiff base. Its molecule is approximatelly planar, with a maximum deviation of 0.096 (4) Å from planarity for the methyl C atom of the methoxy group. The dihedral angle between the 5-chloro-2-methoxyphenyl ring and the phenol ring is 2.40 (10)°. In the crystal structure, intermolecular C—H...O hydrogen bonds and π–π stacking interactions consolidate the crystal packing.

scholarly journals 3-Chloro-N-cyclohexylbenzamide

2009 ◽  
Vol 65 (6) ◽  
pp. o1265-o1265
Author(s):  
M. Khawar Rauf ◽  
Michael Bolte ◽  
Amin Badshah
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Ring Plane ◽  
Benzene Ring Plane ◽  
The Mean ◽  
Title Molecule

In the title molecule, C13H16ClNO, the mean plane of the atoms in the –CONH– group forms a dihedral angle of 42.0 (4)° with the benzene ring plane. In the crystal structure, molecules are linked by intermolecular N—H...O hydrogen bonds, generatingC(4) chains along [100].

scholarly journals Crystal structure of 4-aminobenzoic acid–4-methylpyridine (1/1)

2015 ◽  
Vol 71 (2) ◽  
pp. o125-o126 ◽  
Author(s):  
M. Krishna Kumar ◽  
P. Pandi ◽  
S. Sudhahar ◽  
G. Chakkaravarthi ◽  
R. Mohan Kumar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Acid Group ◽  
Aminobenzoic Acid ◽  
Carboxylic Acid Group ◽  
Title 1 ◽  
Bond Forming

In the title 1:1 adduct, C6H7N·C7H7NO2, the carboxylic acid group is twisted at an angle of 4.32 (18)° with respect to the attached benzene ring. In the crystal, the carboxylic acid group is linked to the pyridine ring by an O—H...N hydrogen bond, forming a dimer. The dimers are linked by N—H...O hydrogen bonds, generating (010) sheets.

7-Diethylamino-2-oxo-2H-chromene-3-carboxylic acid

2006 ◽  
Vol 62 (7) ◽  
pp. o3076-o3078 ◽  
Author(s):  
Ghasem Rezanejade Bardajee ◽  
Mitchell A. Winnik ◽  
Alan J. Lough
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Methyl Groups ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Π Stacking ◽  
Dimensional Network

In the title molecular structure, C14H15NO4, all non-H atoms, except for the C atoms of the terminal methyl groups of the diethylamino substituents, are essentially coplanar. In the crystal structure, a two-dimensional network is formed via weak intermolecular C—H...O hydrogen bonds and π–π stacking interactions.

scholarly journals Crystal structure of dibromomethoxyseselin (DBMS), a photobiologically active pyranocoumarin

2017 ◽  
Vol 73 (5) ◽  
pp. 774-776 ◽  
Author(s):  
A. K. Bauri ◽  
Sabine Foro ◽  
A. F. M. M. Rahman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Chair Conformation ◽  
Ring System ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Ring Form ◽  
Compound C ◽  
Naturally Occurring

The title compound, C15H14Br2O4[systematic name:rac-(9S,10R)-3,9-dibromo-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2(8H)-one], is a pyranocoumarin derivative formed by the bromination of seselin, which is a naturally occurring angular pyranocoumarin isolated from the Indian herbTrachyspermum stictocarpum. In the molecule, the benzopyran ring system is essentially planar, with a maximum deviation of 0.044 (2) Å for the O atom. The dihydropyran ring is in a half-chair conformation and the four essentially planar atoms of this ring form a dihedral angle of 4.6 (2)° with the benzopyran ring system. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, forming chains propagating along [010]. In addition, π–π stacking interactions, with centroid–centroid distances of 3.902 (2) and 3.908 (2) Å, link the hydrogen-bonded chains into layers parallel to (001).

scholarly journals Crystal structure of 5-amino-4H-1,2,4-triazol-1-ium pyrazine-2-carboxylate: an unexpected salt arising from the decarboxylation of both precursors

2015 ◽  
Vol 71 (7) ◽  
pp. 840-843 ◽  
Author(s):  
José A. Fernandes ◽  
Bing Liu ◽  
João P. C. Tomé ◽  
Luís Cunha-Silva ◽  
Filipe A. Almeida Paz
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Dicarboxylic Acid ◽  
Dihedral Angle ◽  
Carboxylate Anion ◽  
Stacking Interactions ◽  
Carboxylate Group ◽  
Decarboxylation Reaction ◽  
Graph Set

Both the 3-amino-2H,4H-1,2,4-triazolium cation and the pyrazine-2-carboxylate anion in the title salt, C2H5N4+·C5H3N2O2−, were formed by an unexpected decarboxylation reaction, from 5-amino-1H-1,2,4-triazole-3-carboxylic acid and pyrazine-2,3-dicarboxylic acid, respectively. The dihedral angle between the pyrazine ring (r.m.s. deviation = 0.008 Å) and the carboxylate group in the anion is 3.7 (3)°. The extended structure of the salt contains a supramolecular zigzag tape in which cations and anions are engaged in strong and highly directional N—H...N,O hydrogen bonds, formingR22(8) andR22(9) graph-set motifs. The packing between the tapes is mediated by π–π stacking interactions between the triazole and pyrazine rings.

scholarly journals Crystal structure of poly[diaqua(μ-2-carboxyacetato-κ3O,O′:O′′)(2-carboxyacetato-κO)di-μ-chlorido-dicobalt(II)]

2016 ◽  
Vol 72 (1) ◽  
pp. 21-24
Author(s):  
Yasmina Bouaoud ◽  
Zouaoui Setifi ◽  
Andrii Buvailo ◽  
Vadim A. Potaskalov ◽  
Hocine Merazig ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Two Dimensional ◽  
Acid Molecule ◽  
Carbonyl Groups ◽  
Asymmetric Unit ◽  
Dinuclear Unit

The asymmetric unit of the title polymer, [Co2(C3H3O4)2Cl2(H2O)2]n, comprises one CoIIatom, one water molecule, one singly deprotonated malonic acid molecule (HMal−; systematic name 2-carboxyacetate) and one Cl−anion. The CoIIatom is octahedrally coordinated by the O atom of a water molecule, by one terminally bound carboxylate O atom of an HMal−anion and by two O atoms of a chelating HMal−anion, as well as by two Cl−anions. The Cl−anions bridge two CoIIatoms, forming a centrosymmetric Co2Cl2core. Each malonate ligand is involved in the formation of six-membered chelate rings involving one CoIIatom of the dinuclear unit and at the same time is coordinating to another CoIIatom of a neighbouring dinuclear unit in a bridging mode. The combination of chelating and bridging coordination modes leads to the formation of a two-dimensional coordination polymer extending parallel to (001). Within a layer, O—Hwater...Cl and O—Hwater...O hydrogen bonds are present. Adjacent layers are linked through O—H...O=C hydrogen bonds involving the carboxylic acid OH and carbonyl groups.

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