scholarly journals Crystal structure of (E)-2-(2-{5-[(2-acetoxyethyl)(methyl)amino]thiophen-2-yl}vinyl)-3-methylbenzothiazolium iodide monohydrate

2014 ◽  
Vol 70 (10) ◽  
pp. o1104-o1105
Author(s):  
Xian-Shun Sun ◽  
Ming-Ming Wang ◽  
Dan-Dan Li
Keyword(s):  
Crystal Structure ◽  
Thiophene Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Maximum Deviation ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Hydrated Salt ◽  
Centroid Distance ◽  
Crystalline Water

In the cation of the title hydrated salt, C19H21N2O2S2+·I−·H2O, the benzothiazolium ring system is approximately planar [maximum deviation = 0.0251 (15) Å], and it makes a small dihedral angle of 1.16 (18)° with the plane of the thiophene ring. In the crystal, the cations, anions and crystalline water molecules are linked by classical O—H...O, O—H...I and weak C—H...O hydrogn bonds, forming a three-dimensional supramolecular network. π–π stacking is observed between parallel thiazole rings of adjacent cations [centroid–centroid distance = 3.5945 (16) Å].

scholarly journals Crystal structure of 5-chloro-3-(4-fluorophenylsulfinyl)-2,4,6-trimethyl-1-benzofuran

2014 ◽  
Vol 70 (10) ◽  
pp. o1078-o1079
Author(s):  
Hong Dae Choi ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Three Dimensional ◽  
Ring System ◽  
Maximum Deviation ◽  
Supramolecular Network ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean

In the title compound, C17H14ClFO2S, the dihedral angle between the mean planes of the benzofuran ring system [maximum deviation = 0.037 (2) Å] and the 4-fluorobenzene ring is 71.92 (5)°. An intramolecular C—H...O hydrogen bond occurs. In the crystal, molecules are linked by π–π stacking between the benzene rings of neighbouring molecules [centroid–centroid distance = 3.7103 (10) Å]. These molecules are further linked by C—S...π [S...centroid = 3.570 (1) Å] and C—H...O interactions, resulting in a three-dimensional supramolecular network.

scholarly journals Crystal structure of (−)-(5R,7R,8S,9R,10S)-8-methyl-7-[(5R)-3-methyl-2-oxooxolan-3-en-5-yl]-1-aza-6-oxatricyclo[8.3.0.05,9]tridecan-13-one monohydrate

2018 ◽  
Vol 74 (4) ◽  
pp. 555-558
Author(s):  
Takeshi Oishi ◽  
Makoto Yoritate ◽  
Takaaki Sato ◽  
Noritaka Chida
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Maximum Deviation ◽  
Water Molecules ◽  
Compound C ◽  
Tricyclic Core ◽  
The Mean

The title compound, C17H23NO4·H2O, is an epimer of the natural tetracyclic alkaloid isosaxorumamide which consists of a fused 5–7–5 tricyclic core and a dihydrofuranone substituent. The terminal dihydrofuran ring is essentially planar with a maximum deviation of 0.0273 (14) Å from the mean plane and oxolane, azepane and pyrrolidine rings in the tricyclic ring system adopt twist, twist-chair and envelope forms, respectively. In the crystal, the amide and water molecules are linked by O—H...O hydrogen bonds, forming a tape structure running along the b-axis direction. The tapes are further connected by C—H...O interactions into a three-dimensional architecture.

scholarly journals Crystal structure of diethyl 2-[(2-sulfanylquinolin-3-yl)methylidene]malonate

2015 ◽  
Vol 71 (8) ◽  
pp. o594-o595 ◽  
Author(s):  
Rihanabanu ◽  
B. R. Anitha ◽  
T. G. Meenakshi ◽  
K. Mahesh Kumar ◽  
H. C. Devarajegowda
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Three Dimensional ◽  
Ring System ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Quinoline Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance

In the title compound, C17H17N O4S, the quinoline ring system is nearly planar, with a maximum deviation of 0.0496 (16) Å. A weak intramolecular C—H...O interaction is observed. In the crystal, C—H...O, S—H...N and π–π stacking interactions between the fused benzene ring of quinoline and the pyridine moieties [shortest centroid–centroid distance = 3.6754 (11) Å] are observed. Inversion-related weak C—H...O intermolecular interactions diagonally along [010], withR22(10) ring motifs, and S—H...N intermolecular interactions diagonally along [100], withR22(8) ring motifs, are present, forming a three-dimensional network structure. No classical hydrogen bonds are observed.

scholarly journals Crystal structure of 9-(dibromomethyl)-1,1-difluoro-3,7-dimethyl-1H-[1,3,5,2]oxadiazaborinino[3,4-a][1,8]naphthyridin-11-ium-1-uide

2016 ◽  
Vol 72 (11) ◽  
pp. 1642-1644
Author(s):  
Bang Zhong Wang ◽  
Jun Ping Zhou ◽  
Yong Zhou ◽  
Jian Song Luo ◽  
Shao Ming Chi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Ring System ◽  
Mirror Plane ◽  
Supramolecular Network ◽  
Axis Direction ◽  
Π Interactions ◽  
Centroid Distance

The molecule of the title 1,8-naphthyridine-BF2derivative, C12H10BBr2F2N3O, is located on a mirror plane running parallel to the entire ring system and the attached methyl C atoms. Individual molecules are stacked along theb-axis direction. The cohesion in the crystal structure is accomplished by C—H...F hydrogen bonds and additional off-set π–π interactions [centroid-to-centroid distance = 3.6392 (9) Å, slippage 0.472 Å], leading to the formation of a three-dimensional supramolecular network.

scholarly journals Crystal structure of 2-amino-7-hydroxy-4-(4-hydroxyphenyl)-4H-chromene-3-carbonitrile

2015 ◽  
Vol 71 (8) ◽  
pp. o546-o547 ◽  
Author(s):  
Peter N. Horton ◽  
Mehmet Akkurt ◽  
Shaaban K. Mohamed ◽  
Sabry H. H. Younes ◽  
Mustafa R. Albayati
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Ring System ◽  
Maximum Deviation ◽  
Supramolecular Network ◽  
Compound C ◽  
Centroid Distance ◽  
Π Stacking Interaction ◽  
The Mean ◽  
Chromene Ring

In the title compound, C16H12N2O3, the chromene ring system is nearly planar [maximum deviation from the mean plane = 0.057 (1) Å], and is almost perpendicular to the benzene ring, with a dihedral angle of 85.29 (5)°. In the crystal, molecules are linked by classical N—H...O, O—H...O and O—H...N hydrogen bonds, and weak C—H...O hydrogen bonds, forming a three-dimensional supramolecular network. Furthermore, a weak π–π stacking interaction is observed; the centroid-to-centroid distance is 3.7260 (7) Å.

scholarly journals Crystal structure of 2-amino-3-cyano-4-(4-methoxyphenyl)-4H-1-benzothieno[3,2-b]pyran

2015 ◽  
Vol 71 (12) ◽  
pp. o1043-o1044
Author(s):  
Mohamed Bakhouch ◽  
Mohamed El Yazidi ◽  
Abdelali Kerbal ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Three Dimensional ◽  
Ring System ◽  
Maximum Deviation ◽  
Pyran Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean

The three fused five- and six-membered rings in the title compound, C19H14N2O2S, are virtually coplanar, with the maximum deviation from the mean plane being 0.060 (1) Å. This benzothieno[3,2-b]pyran ring system is nearly perpendicular to the plane of the 4-methoxyphenyl ring, forming a dihedral angle of 83.65 (5)°. In the crystal, molecules are linked by pairs of N—H...N hydrogen bonds into inversion dimers. The dimeric units are further connected by an N—H...O hydrogen bond into a tape running along thebaxis. The tapes are linked together by C—H...N and π–π interactions [centroid–centroid distance = 3.7743 (8) Å], forming a three-dimensional network.

scholarly journals 2-Thioureido-1H-benzimidazol-3-ium chloride monohydrate

2014 ◽  
Vol 70 (5) ◽  
pp. o553-o553
Author(s):  
C. N. Sundaresan ◽  
Dheeraj Kumar Singh ◽  
Jagadeesh Babu Nanubolu
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Water Molecules ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean ◽  
Chloride Monohydrate

In the title compound, C8H9N4S+·Cl−·H2O, the cation is approximately planar, with a dihedral angle of 7.71 (8)° between the mean planes of the benzoimidazole ring system and the thiourea unit. In the crystal, cations, anions and water molecules of crystallization are linked by O—H...Cl, N—H...O, N—H...Cl and N—H...S hydrogen bonds into a three-dimensional network. π–π stacking is observed between the benzene and imidazole rings of neighbouring molecules, the centroid–centroid distance being 3.5774 (11) Å.

scholarly journals Crystal structure of (7-methyl-2-oxo-2H-chromen-4-yl)methyl piperidine-1-carbodithioate

2015 ◽  
Vol 71 (8) ◽  
pp. o606-o607
Author(s):  
K. R. Roopashree ◽  
T. G. Meenakshi ◽  
K. Mahesh Kumar ◽  
O. Kotresh ◽  
H. C. Devarajegowda
Keyword(s):  
Crystal Structure ◽  
Chair Conformation ◽  
Ring System ◽  
Piperidine Ring ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean ◽  
Chromene Ring

In the title compound, C17H19NO2S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.0383 (28) Å, and the piperidine ring adopts a chair conformation. The 2H-chromene ring makes dihedral angles of 32.89 (16) and 67.33 (8)°, respectively, with the mean planes of the piperidine ring and the carbodithioate group. In the crystal, C—H...O and weak C—H...S hydrogen bonds link the molecules into chains along [001]. The crystal structure also features C—H...π and π–π interactions, with a centroid–centroid distance of 3.7097 (17) Å.

scholarly journals Crystal structure ofcatena-poly[[[tetraaquairon(II)]-trans-μ-1,2-bis(pyridin-4-yl)ethene-κ2N:N′] bis(p-toluenesulfonate) methanol disolvate]

2017 ◽  
Vol 73 (12) ◽  
pp. 1977-1980
Author(s):  
Volodymyr M. Hiiuk ◽  
Diana D. Barakhty ◽  
Sergiu Shova ◽  
Ruslan A. Polunin ◽  
Il'ya A. Gural'skiy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Polymeric Complex ◽  
Distorted Octahedral ◽  
Polymeric Chains ◽  
Coordinated Water

In the title polymeric complex, {[Fe(C12H10N2)2(H2O)4](CH3C6H4SO3)2·2CH3OH}n, the FeIIcation, located on an inversion centre, is coordinated by four water molecules in the equatorial positions and two 1,2-bis(pyridin-4-yl)ethene molecules in the axial positions. This results in a distorted octahedral geometry for the [N2O4] coordination polyhedron. The 1,2-bis(pyridin-4-yl)ethene molecules bridge the FeIIcations, forming polymeric chains running along thea-axis direction. Stabilization of the crystal structure is provided by O—H...O hydrogen bonds; these are formed by coordinated water molecules as donors towards the O atoms of the methanol molecules and tosylate anions as acceptors of protons, leading to the formation of a three-dimensional supramolecular network. Weak C—H...O hydrogen bonds are also observed in the crystal.

scholarly journals Crystal structure of tetraaquabis(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-κN7)cobalt(II)

2017 ◽  
Vol 73 (9) ◽  
pp. 1302-1304 ◽  
Author(s):  
Hicham El Hamdani ◽  
Mohammed El Amane ◽  
Carine Duhayon
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Title Complex ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Coordination Environment ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Intramolecular Hydrogen ◽  
Distorted Octahedral Coordination Environment

The title complex, [Co(C7H7N4O2)2(H2O)4], comprises mononuclear molecules consisting of a CoIIion, two deprotonated theophylline ligands (systematic name: 1,3-dimethyl-7H-purine-2,6-dione) and four coordinating water molecules. The CoIIatom lies on an inversion centre and has a slightly distorted octahedral coordination environment, with two N atoms of twotrans-oriented theophylline ligands and the O atoms of four water molecules. An intramolecular hydrogen bond stabilizes this conformation. A three-dimensional supramolecular network structure is formed by intermolecular O—H...O and O—H...N hydrogen bonds.

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