scholarly journals 6-Amino-3,4-dimethyl-1,2,4-triazin-1-ium 2-anilinobenzoate–3-amino-5,6-dimethyl-1,2,4-triazine (1/1)

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Ramalingam Sangeetha ◽  
Kasthuri Balasubramani ◽  
Kaliyaperumal Thanigaimani ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Carboxylate Oxygen ◽  
Molecular Salt ◽  
Ring Motif ◽  
Oxygen Atoms ◽  
Hydrogen Bonded

In the title molecular salt, C5H9N4+·C13H10NO2−·C5H8N4, the asymmetric unit consists of a 6-amino-3,4-dimethyl-1,2,4-triazin-1-ium cation, a 2-anilinobenzoate anion and a neutral 3-amino-5,6-dimethyl-1,2,4-triazine molecule. The typical intramolecular N...H—O hydrogen bond is observed in the 2-anilinobenzoate anion. In the crystal, the protonated N atom and the 3-amino group are hydrogen bonded to the carboxylate oxygen atomsviaa pair of N—H...O hydrogen bonds, forming anR22(8) ring motif. These motifs are further linked with adjacent neutral 3-amino-5,6-dimethyl-1,2,4-triazine molecules by N—H...O and N—H...N hydrogen bonds to produce centrosymmetric six-membered units, enclosingR22(8) andR34(9) ring motifs. They are reinforced by a C—H...N hydrogen bond and stack up theb-axis direction.

scholarly journals 2-Amino-6-methylpyridinium 2,2,2-trichloroacetate

2014 ◽  
Vol 70 (4) ◽  
pp. o391-o392 ◽  
Author(s):  
K. Syed Suresh Babu ◽  
G. Peramaiyan ◽  
M. NizamMohideen ◽  
R. Mohan
Keyword(s):  
Hydrogen Bonds ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Molecular Salt ◽  
Ring Motif ◽  
Hydrogen Bonded

In the asymmetric unit of the title molecular salt, C6H9N2+·C2Cl3O2−, there are two independent 2-amino-6-methylpyridinium cations and two independent trichloroacetate anions. The pyridine N atom of the 2-amino-6-methylpyridine molecule is protonated and the geometries of these cations reveal amine–imine tautomerism. Both protonated 2-amino-6-methylpyridinium cations are essentially planar [maximum deviations = 0.026 (2) and 0.012 (2) Å]. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxylate O atoms of the anionviaa pair of N—H...O hydrogen bonds, forming anR22(8) ring motif. These motifs are connectedviaN—H...O and C—H...O hydrogen bonds to form slabs parallel to (101).

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate

2018 ◽  
Vol 74 (8) ◽  
pp. 1159-1162
Author(s):  
Ramalingam Sangeetha ◽  
Kasthuri Balasubramani ◽  
Kaliyaperumal Thanigaimani ◽  
Savaridasson Jose Kavitha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Graph Set ◽  
Molecular Salt ◽  
Sulfonate Anion ◽  
Hydrogen Bonded

In the title molecular salt, C9H10N5 +·C7H7O3S−, the asymmetric unit consists of a 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methylbenzenesulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of intermolecular N—H...O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R 2 2(8) graph-set notation. The inversion-related molecules are further linked by four N—H...O intermolecular interactions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R 2 2(8), R 4 2(8) and R 2 2(8) ring motifs. The centrosymmetrically paired cations form R 2 2(8) ring motifs through base-pairing via N—H...N hydrogen bonds. In addition, another R 3 3(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N—H...O hydrogen bonds. The crystal structure also features weak S=O...π and π–π interactions. Hirshfeld surface and fingerprint plots were employed in order to further study the intermolecular interactions.

scholarly journals Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate

2016 ◽  
Vol 72 (6) ◽  
pp. 861-863 ◽  
Author(s):  
Ping Su ◽  
Xue-gang Song ◽  
Ren-qiang Sun ◽  
Xing-man Xu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Organic Salt ◽  
Asymmetric Unit ◽  
Molecular Salt ◽  
Hydrogen Bonded

The asymmetric unit of the title organic salt [systematic name: 1H-pyrazol-2-ium 2,4,6-trinitrophenolate–1H-pyrazole (1/1)], H(C3H4N2)2+·C6H2N3O7−, consists of one picrate anion and one hydrogen-bonded dimer of a pyrazolium monocation. The H atom involved in the dimer N—H...N hydrogen bond is disordered over both symmetry-unique pyrazole molecules with occupancies of 0.52 (5) and 0.48 (5). In the crystal, the component ions are linked into chains along [100] by two different bifurcated N—H...(O,O) hydrogen bonds. In addition, weak C—H...O hydrogen bonds link inversion-related chains, forming columns along [100].

scholarly journals 2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium 4-methylbenzenesulfonate

IUCrData ◽  
2016 ◽  
Vol 1 (7) ◽  
Author(s):  
V. Thayanithi ◽  
P. Praveen Kumar ◽  
G. Chakkaravarthi
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Imidazole Ring ◽  
Axis Direction ◽  
Anions And Cations ◽  
Molecular Salt ◽  
Ring Motif

The title molecular salt, C4H8N3O+·C7H7O3S−, is composed of a 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium cation and a 4-methylbenzenesulfonate anion. The cation is protonated at its N atom and the anion is deprotonated at its hydroxy O atom. The imidazole ring is planar (r.m.s. deviation = 0.033 Å) and makes a dihedral angle of 7.87 (10)° with the benzene ring of the anion. In the crystal, the anions and cations are connected by two N—H...O hydrogen bonds, generating anR22(8) ring motif. These units are linked by further N—H...O hydrogen bonds and C—H...O and C—H...π contacts to form chains propagating along thea-axis direction.

scholarly journals Crystal structure of (Z)-3-benzyloxy-6-[(2-hydroxyanilino)methylidene]cyclohexa-2,4-dien-1-one

2014 ◽  
Vol 70 (12) ◽  
pp. o1292-o1292 ◽  
Author(s):  
Nadir Ghichi ◽  
Ali Benboudiaf ◽  
Hocine Merazig
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Maximum Deviation ◽  
Amino Group ◽  
Supramolecular Architecture ◽  
Bond Forming ◽  
Compound C ◽  
Ring Motif

In the title compound, C20H17NO3, the methylidenecyclohexa-2,4-dienone moiety is approximately planar [maximum deviation = 0.0615 (10) Å] and is oriented at diherdral angles of 69.60 (7) and 1.69 (9)° to the phenyl and hydroxybenzene rings, respectively. The amino group links with the carbonyl O atomviaan intramolecular N—H...O hydrogen bond, forming anS(6) ring motif. In the crystal, the molecules are linked by O—H...O hydrogen bonds and weak C—H...O and C—H...π interactions, forming a three-dimensional supramolecular architecture.

scholarly journals 1-(2-Bromophenyl)-3-(4-chlorobutanoyl)thiourea

2012 ◽  
Vol 68 (4) ◽  
pp. o1267-o1267 ◽  
Author(s):  
Mohd Sukeri Mohd Yusof ◽  
Nur Farhana Embong ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C11H12BrClN2OS, consists of two crystallographically independent molecules. In each molecule, the butanoylthiourea unit is nearly planar, with maximum deviations of 0.1292 (19) and 0.3352 (18) Å from the mean plane defined by nine non-H atoms, and is twisted relative to the terminal benzene ring with dihedral angles of 69.26 (7) and 82.41 (7)°. An intramolecular N—H...O hydrogen bond generates anS(6) ring motif in each butanoylthiourea unit. In the crystal, N—H...O hydrogen bonds link the two independent molecules together, forming anR22(12) ring motif. The molecules are further connected into a tape along thecaxisviaN—H...S and C—H...S hydrogen bonds.

scholarly journals 2,4-Dibromo-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone

IUCrData ◽  
2018 ◽  
Vol 3 (3) ◽  
Author(s):  
Tarun Kumar Pal ◽  
Md Dulal Hossain ◽  
Md Chanmiya Sheikh ◽  
Ryuta Miyatake ◽  
Md Ashraful Alam
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Ring Motif

The new bromo-substituted title compound, C14H11Br2NO2, was synthesized by the condensation of 3,5-dibromosalicylaldehyde and 2-amino-4-methyl phenol. The asymmetric unit consists of two crystallographically independent molecules (AandB), which are related to each other by a pseudo-inversion centre. Both molecules are almost planar; dihedral angles between the two benzene rings are 11.40 (11)° forAand 3.05 (12)° forB. In each molecule, there is an intramolecular N—H...O hydrogen bond with anS(6) ring motif. In the crystal, two independent molecules are linked by O—H...O hydrogen bonds, forming a pseudo-inversionA–Bdimer.

scholarly journals 4-Methylanilinium 3-carboxy-2-hydroxypropanoate

IUCrData ◽  
2016 ◽  
Vol 1 (9) ◽  
Author(s):  
S. Kalaiyarasi ◽  
S. Reena Devi ◽  
R. Akilan ◽  
R. Mohan Kumar ◽  
G. Chakkaravarthi
Keyword(s):  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Carboxylic Acid Groups ◽  
Dimensional Network ◽  
Anions And Cations ◽  
Graph Set ◽  
Molecular Salt

The title molecular salt, C7H10N+·C4H5O5−, contains a 4-methylanilinium cation and a 3-carboxy-2-hydroxypropanoate (hydrogen 2-hydroxysuccinate) anion in the asymmetric unit. The cation is protonated at the amine N atom and the anion is deprotonated at one of the hydroxy O atoms of the carboxylic acid groups. An O—H...O hydrogen bond in the anion generates anS(5) graph-set motif. An N—H...O hydrogen bond links the anion and cation in the asymmetric unit. In the crystal, N—H...O and O—H...O hydrogen bonds link adjacent anions and cations, forming a two-dimensional network parallel to theacplane and enclosingR23(12),R23(14) andR32(10) ring motifs.

scholarly journals Benzene-1,2-diaminium bis(hydrogen phosphonate)

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
Md. Zahid ◽  
R. Akilan ◽  
T. Ganesh ◽  
R. Mohan Kumar ◽  
G. Chakkaravarthi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Mirror Plane ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Centroid Distance ◽  
Molecular Salt ◽  
Ring Motif

The asymmetric unit of the title molecular salt, C6H10N2 2+·2H2PO3 −, contains half of a benzene-1,2-diaminium cation and a phosphite anion, the complete cation being generated by a crystallographic mirror plane. In the crystal, N—H...O hydrogen bonds generate R 2 2(9) and R 2 2(8) ring motifs and O—H...O hydrogen bonds generate an R 2 2(8) ring motif. Overall, these generate a three-dimensional framework. The crystal structure also features π–π interactions [centroid-to-centroid distance = 3.8642 (7) Å].

scholarly journals 2,6-Diamino-4-chloropyrimidinium 4-carboxybutanoate

2014 ◽  
Vol 70 (8) ◽  
pp. o857-o858 ◽  
Author(s):  
Bellarmin Edison ◽  
Kasthuri Balasubramani ◽  
Kaliyaperumal Thanigaimani ◽  
Nuridayanti Che Khalib ◽  
Suhana Arshad ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Maximum Deviation ◽  
Zigzag Chain ◽  
Amino Group ◽  
Two Dimensional ◽  
Dimensional Network ◽  
Graph Set ◽  
Self Assembled ◽  
Molecular Salt ◽  
Ring Motif

In the title molecular salt, C4H6ClN4+·C5H7O4−, the cation is essentially planar, with a maximum deviation of 0.037 (1) Å for all non-H atoms. The anions are self-assembled through O—H...O hydrogen bonds, forming a supramolecular zigzag chain with graph-set notationC(8). In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxylate O atoms of the anionviaa pair of N—H...O hydrogen bonds with anR22(8) ring motif. This motif further self-organizes through N—H...O and O—H...O hydrogen bonds, generating an array of six hydrogen bonds, the rings having graph-set notationR32(8),R22(8),R42(8),R22(8) andR32(8). In addition, another type ofR22(8) motif is formed by inversion-related pyrimidinium cationsviaN—H...N hydrogen bonds, forming a two-dimensional network parallel to (101).

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