scholarly journals Supramolecular patterns and Hirshfeld surface analysis in the crystal structure of bis(2-amino-4-methoxy-6-methylpyrimidinium) isophthalate

2017 ◽  
Vol 73 (10) ◽  
pp. 1595-1598
Author(s):  
Muthaiah Jeevaraj ◽  
Palaniyappan Sivajeyanthi ◽  
Bellarmin Edison ◽  
Kaliyaperumal Thanigaimani ◽  
Kasthuri Balasubramani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
One Dimensional ◽  
Hydrogen Bonding Interactions ◽  
Ring Centroid ◽  
Molecular Salt

In the title molecular salt, 2C6H10N3O+·C8H4O42−, the N atom of each of the two 2-amino-4-methoxy-6-methylpyrimidine molecules lying between the amine and methyl groups has been protonated. The dihedral angles between the pyrimidine rings of the cations and the benzene ring of the succinate dianion are 5.04 (8) and 7.95 (8)°. Each of the cations is linked to the anion through a pair of N—H...O(carboxylate) hydrogen bonds, forming cyclicR22(8) ring motifs which are then linked through inversion-related N—H...O hydrogen bonds, giving a centralR24(8) motif. Peripheral amine N—H...O hydrogen-bonding interactions on either side of the succinate anion, also through centrosymmetricR22(8) extensions, form one-dimensional ribbons extending along [211]. The crystal structure also features π–π stacking interactions between the aromatic rings of the pyrimidine cations [minimum ring centroid separation = 3.6337 (9) Å]. The intermolecular interactions were also investigated using Hirshfeld surface studies and two-dimensional fingerprint images.

scholarly journals Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate

2015 ◽  
Vol 71 (12) ◽  
pp. o953-o954
Author(s):  
Badma N. Mankaev ◽  
Kirill V. Zaitsev ◽  
Sergey S. Karlov ◽  
Mikhail P. Egorov ◽  
Andrei V. Churakov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Pyridine Ring ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Ring Centroid

The asymmetric unit in the structure of the title compound, C25H22NO2+·Br−·0.5CH2Cl2·0.5H2O, comprises two pseudosymmetry-related cations, two bromide anions, a dichloromethane molecule and a water molecule of solvation. The two independent cations are conformationally similar with the comparative dihedral angles between the central pyridine ring and the three benzene substituent rings being 3.0 (2), 36.4 (1) and 24.2 (1)°, and 3.7 (2), 36.5 (1) and 24.8 (1)°, respectively. In the crystal, the cations, anions and water molecules are linked through O—H...O and O—H...Br hydrogen bonds, forming an insular unit. Within the cations there are also intramolecular N—H...O hydrogen bonds. Adjacent centrosymmetrically related aggregates are linked by π–π stacking interactions between the pyridine ring and a benzene ring in both cations [ring-centroid separations = 3.525 (3) and 3.668 (3) Å], forming chains extending across theacdiagonal. Voids between these chains are filled by dichloromethane molecules.

scholarly journals 4,5-Diphenyl-2-p-tolyl-1H-imidazol-3-ium nitrate

2009 ◽  
Vol 65 (6) ◽  
pp. o1361-o1361
Author(s):  
Li-Jing Cui
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Dimensional Chain ◽  
Aromatic Rings ◽  
One Dimensional ◽  
Compound C

In the cation of the title compound, C22H19N2+·NO3−, the N atom in the 3-position of the imidazole is protonated. The three pendant aromatic rings are twisted from the plane of the imadazolium ring by dihedral angles of 38.1 (1), 43.74 (9) and 20.4 (1)°. In the crystal structure, N—H...O and N—H...(O,O) hydrogen bonds link the molecules to form an infinite one-dimensional chain parallel to thecaxis.

scholarly journals Crystal structure of (E)-1-(3-benzyl-5-phenyl-1,3-thiazol-2-ylidene)-2-[(E)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydrazin-1-ium bromide

2021 ◽  
Vol 77 (4) ◽  
pp. 420-423
Author(s):  
Shaaban K. Mohamed ◽  
Sahar M. I. Elgarhy ◽  
Alaa A. Hassan ◽  
Güneş Demirtaş ◽  
Joel. T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Dominant Role ◽  
Ion Pairs ◽  
Hirshfeld Surface ◽  
Thiazole Ring ◽  
Dihedral Angles ◽  
Molecular Salt

In the title molecular salt, C26H24N3S+·Br−, the dihedral angles between the thiazole ring and its attached phenyl and benzoyl rings are 54.81 (7) and 85.51 (7)°, respectively. In the crystal, ion pairs are linked by C—H...Br and N—H...Br hydrogen bonds and are connected into helical chains extending along the c-axis direction by weak, electrostatic S...Br− interactions. A Hirshfeld surface analysis was performed, which showed the dominant role of H...H contacts (51.3%).

scholarly journals Crystal structure of (E)-N'-[1-(4-aminophenyl)ethylidene]-2-hydroxy-5-iodobenzohydrazide methanol monosolvate

2018 ◽  
Vol 74 (7) ◽  
pp. 910-914
Author(s):  
Cong Nguyen Tien ◽  
Huong Le Thi Thu ◽  
Thin Nguyen Van ◽  
Trung Vu Quoc ◽  
Manh Vu Quoc ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Compound C

In the title compound, C15H14IN3O2·CH3OH, two aromatic rings are linked by an N-substituted hydrazide function. The dihedral angle between the aromatic rings is 10.53 (8)°. The stereochemistry about the imine function is E. The methanol molecule forms an O—H...O hydrogen bond to the hydrazide O atom. In the crystal, chains of molecules running along the c-axis direction are formed by O—H...O hydrogen bonds. Adjacent chains are linked through N—H...O hydrogen bonds and π–π stacking interactions. The intermolecular interactions in the crystal packing were investigated using Hirshfeld surface analysis, which indicated that the most significant contacts are H...H (38.2%), followed by C...H/H...C (20.6%), O...H/H...O (11.1%) and I...H/H...I (9.7%).

scholarly journals Crystal structure and Hirshfeld surface analysis of N-(2-chlorophenylcarbamothioyl)-4-fluorobenzamide and N-(4-bromophenylcarbamothioyl)-4-fluorobenzamide

2019 ◽  
Vol 75 (7) ◽  
pp. 1026-1029
Author(s):  
Sidra Akhter ◽  
Muhammad Iqbal Choudhary ◽  
Hina Siddiqui ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Cl Atom

The title compounds, C14H10ClFN2OS (1) and C14H10BrFN2OS (2), were synthesized by two-step reactions. The dihedral angles between the aromatic rings are 31.99 (3) and 9.17 (5)° for 1 and 2, respectively. Compound 1 features an intramolecular bifurcated N—H...(O,Cl) link due to the presence of the ortho-Cl atom on the benzene ring, whereas 2 features an intramolecular N—H...O hydrogen bond. In the crystal of 1, inversion dimers linked by pairs of N—H...S hydrogen bonds generate R 2 2(8) loops. The extended structure of 2 features the same motif but an additional weak C—H...S interaction links the inversion dimers into [100] double columns. Hirshfeld surface analyses indicate that the most important contributors towards the crystal packing are H...H (26.6%), S...H/H.·S (13.8%) and Cl...H/H...Cl (9.5%) contacts for 1 and H...H (19.7%), C...H/H...C (14.8%) and Br...H/H...Br (12.4%) contacts for 2.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 2-hydroxybenzoate

2017 ◽  
Vol 73 (9) ◽  
pp. 1305-1307 ◽  
Author(s):  
Muthaiah Jeevaraj ◽  
Palaniyappan Sivajeyanthi ◽  
Bellarmin Edison ◽  
Kaliyaperumal Thanigaimani ◽  
Kasthuri Balasubramani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Ion Pairs ◽  
Ion Pair ◽  
Hirshfeld Surface ◽  
Carboxyl Group ◽  
Aromatic Rings ◽  
Fingerprint Plot ◽  
Molecular Salt

In the title molecular salt, C6H10N3O+·C7H5O3−, the cation is protonated at the N atom lying between the amine and methyl substituents and the dihedral angle between the carboxyl group and its attached ring in the anion is 4.0 (2)°. The anion features an intramolecular O—H...O hydrogen bond, which closes anS(6) ring. The cation and anion are linked by two N—H...O hydrogen bonds [R22(8) motif] to generate an ion pair in which the dihedral angle between the aromatic rings is 8.34 (9)°. Crystal symmetry relates two ion pairs bridged by further N—H...O hydrogen bonds into a tetramericDDAAarray. The tetramers are linked by pairs of C—H...O hydrogen bonds to generate [100] chains. Hirshfeld surface and fingerprint plot analyses are presented.

scholarly journals [(1R*,3S*,4S*)-3-(2-Hydroxybenzoyl)-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-1-yl]methyl 4-nitrobenzoate

IUCrData ◽  
2020 ◽  
Vol 5 (2) ◽  
Author(s):  
Alan J. Lough ◽  
Angel Ho ◽  
William Tam
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Ring Centroid

The relative stereo- and regiochemistry of the racemic title compound, C25H19NO7, were established from the crystal structure. The fused benzene ring forms dihedral angles of 77.3 (1) and 60.3 (1)° with the hydroxy-substituted benzene ring and the nitro-substituted benzene ring, respectively. The dihedral angle between the hydroxy-substituted benzene ring and the nitro-substituted benzene ring is 76.4 (1)°. An intramolecular O—H...O hydrogen bond closes an S(6) ring. In the crystal, weak C—H...O hydrogen bonds connect the molecules, forming layers parallel to (100). Within these layers, there are weak π–π stacking interactions with a ring centroid–ring centroid distance of 3.555 (1) Å.

scholarly journals A triclinic polymorph ofN-[4-(4-methylbenzenesulfonamido)phenylsulfonyl]acetamide

2012 ◽  
Vol 68 (4) ◽  
pp. o983-o984
Author(s):  
Khizar Hayat ◽  
Muhammad Nadeem Asghar ◽  
M. Nawaz Tahir ◽  
Muhammad Shafiq ◽  
Dildar Ahmad
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
One Dimensional ◽  
Compound C ◽  
Independent Molecules ◽  
Polymeric Structures

In the asymmetric unit of the title compound, C15H16N2O5S2, there are two symmetry-independent molecules which adopt similar conformations, with dihedral angles between the aromatic rings of 59.30 (8) and 61.81 (8)°, and dihedral angles between acetamide group and the benzene ring of 77.08 (10) and 78.40 (10)°. Each type of molecule forms similar one-dimensional polymeric structures extending along thebaxisviaN—H...O hydrogen bonds. These hydrogen bonds generate two types of centrosymmetric motifs,R22(8) andR22(20). Moreover C—H...O interactions assemble the molecules into a three-dimensional framework. The crystal structure was determined from a non-merohedral twin [ratio of the twin components = 0.322 (4):0.678 (4)].

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of bis{2-[(pyridin-2-yl)amino]pyridinium} tetracyanonickelate(II)

2020 ◽  
Vol 76 (11) ◽  
pp. 1794-1798
Author(s):  
Zouaoui Setifi ◽  
Hela Ferjani ◽  
Fatima Setifi ◽  
Safa Ezzine ◽  
Mohammed Hadi Al-Douh
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Molecular Salt

In the title molecular salt, (C10H10N3)2[Ni(CN)4], the dihedral angle between the pyridine rings in the cation is 1.92 (13)° and the complete anion is generated by a crystallographic centre of symmetry. An intramolecular N—H...N hydrogen bond occurs in the cation, which closes an S(6) ring. In the crystal, the components are linked by N—H...N and weak C—H...N hydrogen bonds, which generate chains propagating in the [101] direction. Weak aromatic π–π stacking interactions are also observed. A Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contact types in the crystal packing are N...H/H...N, C...H/H...C and H...H with contributions of 37.2, 28.3 and 21.9%, respectively.

scholarly journals Crystal structure, hydrogen bonding and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 4-chlorobenzoate

2018 ◽  
Vol 74 (5) ◽  
pp. 656-659
Author(s):  
Muthaiah Jeevaraj ◽  
Palaniyappan Sivajeyanthi ◽  
Bellarmin Edison ◽  
Kaliyaperumal Thanigaimani ◽  
Kasthuri Balasubramani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Pyrimidine Ring ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Methoxy Substituent ◽  
Ring Centroid ◽  
Ring Motif

In the crystal structure of the title salt, C6H10N3O+·C7H4ClO2 −, the dihedral angle between the pyrimidine ring of the 2-amino-4-methoxy-6-methylpyrimidine cation and the the benzene ring of the 2-chlorobenzoate anion is 2.2 (1)°. In the anion, the benzene ring forms a dihedral angle of 8.5 (2)° with the carboxyl group. The pyrimidine N atom of the cation is protonated and the methoxy substituent is essentially coplanar with the parent ring. The protonated N atom and the N atom of the 2-amino group are hydrogen bonded to the 4-chlorobenzoate anion through a pair of N—H...Ocarboxyl hydrogen bonds, forming an R 2 2(8) ring motif linked through a centrosymmetric R 2 4(8) ring motif, resulting in a pseudotetrameric DDAA array. These units are linked through intermolecular methoxy C—H...Cl hydrogen bonds into ribbon-like chains extending along the c-axis direction. The crystal structure also features π–π stacking interactions between the rings in the cation and anion [minimum ring centroid separation = 3.7707 (12) Å].

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