scholarly journals 1-[(3-Benzyloxy-2-nitrophenoxy)methyl]benzene

2012 ◽  
Vol 68 (8) ◽  
pp. o2317-o2318
Author(s):  
Hoong-Kun Fun ◽  
Suhana Arshad ◽  
S. R. Ubaradka ◽  
Prakash Shetty ◽  
Arun M. Isloor
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Methyl Benzene

The asymmetric unit of the title compound, C20H17NO4, consists of two crystallographically independent molecules. In one of the molecules, the central benzene ring forms dihedral angles of 2.26 (6) and 58.68 (6)° with the terminal benzene rings and the dihedral angle between the terminal benzene rings is 56.45 (6)°. The corresponding values for the other molecule are 35.17 (6), 70.97 (6) and 69.62 (6)°, respectively. In the crystal, an inversion dimer linked by a pair of C—H...O hydrogen bonds occurs for one of the unique molecules. C—H...π and π–π [centroid–centroid distances = 3.7113 (8) and 3.7216 (7) Å] interactions link the components into a three-dimensional network.

scholarly journals Crystal structure of penoxsulam

2017 ◽  
Vol 73 (9) ◽  
pp. 1312-1315
Author(s):  
Hyunjin Park ◽  
Jineun Kim ◽  
Hojae Chiang ◽  
Tae Ho Kim
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Independent Molecules

The title compound, C16H14F5N5O5S [systematic name: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-1,2,4-triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide], is used as a herbicide. The asymmetric unit of this structure comprises two independent molecules,AandB. The dihedral angles between the ring planes of the triazolopyrimidine ring systems and the benzene rings are 68.84 (7)° forAand 68.05 (6)° forB. In the crystal, weak intermolecular π–π interactions, with centroid–centroid separations of 3.4456 (17) and 3.5289 (15) Å and C—F...π [3.5335 (17) Å and 107.92 (13)°] contacts link adjacent molecules into chains along [001]. C—H...O and C—H...F hydrogen bonds link typeBmolecules into chains parallel to (100). Additional C—H...F hydrogen bonds together with short F...F contacts further aggregate the structure into a three-dimensional network.

scholarly journals Crystal structure, DFT and MEP study of (E)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzonitrile

2019 ◽  
Vol 75 (7) ◽  
pp. 987-990 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
Ceren Çiçek ◽  
Erbil Agar ◽  
Igor O. Fritsky
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C15H12N2O2, contains two crystallographically independent molecules in which the dihedral angles between the benzene rings in each are 13.26 (5) and 7.87 (5)°. An intramolecular O—H...N hydrogen bonds results in the formation of an S(6) ring motif. In the crystal, molecules are linked by weak C—H...O and C—H...N hydrogen bonds, forming layers parallel to (011). In addition, π–π stacking interactions with centroid–centroid distances in the range 3.693 (2)–3.931 (2) Å complete the three-dimensional network.

scholarly journals (3aR*,8bR*)-3a,8b-Dihydroxy-1-(4-methylphenyl)-2-methylsulfanyl-3-nitro-1,8b-dihydroindeno[1,2-b]pyrrol-4(3aH)-one

2014 ◽  
Vol 70 (3) ◽  
pp. o279-o280
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
R. Ranjith Kumar ◽  
V. Jeyachandran ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules ◽  
Hydroxy Groups

The asymmetric unit of the title compound, C19H16N2O5S, contains four independent molecules (A,B,CandD), with two molecules (BandD) displaying disorder in their methylsulfanyl groups [occupancy ratios of 0.797 (11):0.203 (11) and 0.85 (2):0.15 (2)]. The nitro groups are twisted slightly out of the planes of the 2-pyrroline rings to which they are bonded with dihedral angles of 10.17 (1), 8.01 (1), 9.44 (1) and 8.87 (1)° in moleculesA,B,CandD, respectively. The 2-pyrroline rings are almost orthogonal to the attached tolyl rings, forming dihedral angles of 73.44 (1), 81.21 (1), 88.18 (8) and 73.94 (1)° for moleculesA,B,CandD, respectively. A weak intramolecular O—H...O interaction is observed in moleculesBandC. The two hydroxy groups in each molecule are involved in intermolecular O—H...O hydrogen bonding. In the crystal, molecules are connectedviaO—H...O and C—H...O hydrogen bonds, forming a complex three-dimensional network.

scholarly journals 1-(6-Fluoro-1,3-benzothiazol-2-yl)-2-(1-phenylethylidene)hydrazine

2012 ◽  
Vol 68 (8) ◽  
pp. o2438-o2439 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Ching Kheng Quah ◽  
D. Munirajasekhar ◽  
M. Himaja ◽  
B. K. Sarojini
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
The Other ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C15H12FN3S, consists of two independent molecules with comparable geometries. In one molecule, the 1,3-benzothiazole ring system (r.m.s. deviation = 0.011 Å) forms a dihedral angle of 19.86 (6)° with the phenyl ring. The corresponding r.m.s. deviation and dihedral angle for the other molecule are 0.014 Å and 22.32 (6)°, respectively. In the crystal, molecules are linkedviaN—H...N, C—H...F and C—H...N hydrogen bonds into a three-dimensional network. The crystal studied was a non-merohedral twin with a refined BASF value of 0.301 (2).

scholarly journals N-(1-Allyl-1H-indazol-5-yl)-4-methylbenzenesulfonamide

2013 ◽  
Vol 69 (12) ◽  
pp. o1847-o1847
Author(s):  
Hakima Chicha ◽  
El Mostapha Rakib ◽  
Hafid Abderrafia ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Dihedral Angle ◽  
Three Dimensional ◽  
Ring System ◽  
Membered Ring ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H17N3O2S, contains two independent molecules linked by an N—H...O hydrogen bond. The molecules show different conformations. In the first molecule, the fused five- and six-membered ring system is almost perpendicular to the plane through the atoms forming the allyl group, as indicated by the dihedral angle of 85.1 (4)°. The dihedral angle with the methylbenzenesulfonamide group is 78.8 (1)°. On the other hand, in the second molecule, the dihedral angles between the indazole plane and the allyl and methylbenzenesulfonamide groups are 80.3 (3) and 41.5 (1)°, respectively. In the crystal, molecules are further linked by N—H...N and C—H...O hydrogen bonds, forming a three-dimensional network.

scholarly journals Crystal structure of (E)-4-{1-[2-(carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl 4-methylbenzoate

2015 ◽  
Vol 71 (1) ◽  
pp. o43-o44 ◽  
Author(s):  
Karthik Ananth Mani ◽  
Vijayan Viswanathan ◽  
S. Narasimhan ◽  
Devadasan Velmurugan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H17N3O2S, consists of two independent molecules,AandB, with different conformations: in moleculeA, the dihedral angles between the central benzene ring and the pendant tolyl and carbamothioylhydrazono groups are 71.12 (9) and 5.95 (8)°, respectively. The corresponding angles in moleculeBare 50.56 (12) and 26.43 (11)°, respectively. Both molecules feature an intramolecular N—H...N hydrogen bond, which closes anS(5) ring. In the crystal, molecules are linked by N—H...O, N—H...S and C—H...O hydrogen bonds, generating a three-dimensional network.

scholarly journals Bis[3-methyl-5-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide methanol hemisolvate

2014 ◽  
Vol 70 (2) ◽  
pp. o127-o128
Author(s):  
Maksym Seredyuk ◽  
Natalia O. Sharkina ◽  
Elzbieta Gumienna-Kontecka ◽  
Anatoly A. Kapshuk
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
The Other ◽  
Dihedral Angles ◽  
Supramolecular Architecture ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Solvent Molecules

The asymmetric unit of the title compound, C18H16N6Se·0.5CH3OH, contains two independent molecules of bis[3-methyl-5-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide with similar C—Se—C bond angles [99.30 (14) and 98.26 (13)°], and a methanol molecule of solvation. In one molecule, the dihedral angles between pyrazole and neighbouring pyridine rings are 18.3 (2) and 15.8 (2)°, and the corresponding angles in the other molecule are 13.5 (2) and 8.3 (2)°. In the crystal, the selenide and solvent molecules are linked by classical O—H...N and N—H...N hydrogen bonds, as well as by weak C—H...O and C—H...π interactions, forming a three-dimensional supramolecular architecture.

scholarly journals 3-[2-(4-Fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione

2014 ◽  
Vol 70 (2) ◽  
pp. o226-o227 ◽  
Author(s):  
Joel T. Mague ◽  
Alaa A.-M. Abdel-Aziz ◽  
Adel S. El-Azab
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
The Other ◽  
Side Chain ◽  
Dihedral Angles ◽  
Supramolecular Architecture ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C23H17FN2O3, crystallizes with two independent molecules in the asymmetric unit. The molecules are connected by pairs of N—H...O hydrogen bonds and have slightly different conformations, as indicated by the dihedral angles between the central imidazolidine-2,4-dione ring and its three substituents. In one molecule, these are 60.56 (1) and 82.66 (9)° to the phenyl rings and 84.35 (16)° to the 2-(4-fluorophenyl)-2-oxoethyl side chain. In the other molecule, the corresponding angles are 66.35 (10), 84.94 (9) and 86.31 (16)°. In the crystal, weak C—H...O interactions leading to a three-dimensional supramolecular architecture.

scholarly journals Crystal structure of oxamyl

2016 ◽  
Vol 72 (12) ◽  
pp. 1816-1818 ◽  
Author(s):  
Eunjin Kwon ◽  
Ki-Min Park ◽  
Hyunjin Park ◽  
Tae Ho Kim
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Independent Molecules

The title compound, C7H13N3O3S [systematic name: (Z)-methyl 2-dimethylamino-N-(methylcarbamoyloxy)-2-oxoethanimidothioate], is an oxime carbamate acaride, insecticide and nematicide. The asymmetric unit comprises two independent molecules,AandB. The dihedral angles between the mean planes [r.m.s. deviations = 0.0017 (A) and 0.0016 Å (B)] of the acetamide and oxyimino groups are 88.80 (8)° forAand 87.05 (8)° forB. In the crystal, N/C—H...O hydrogen bonds link adjacent molecules, forming chains along theaaxis. The chains are further linked by C—H...O hydrogen bonds, resulting in a three-dimensional network with alternating rows ofAandBmolecules in thebcplane stacked along thea-axis direction. The structure was refined as an inversion twin with a final BASF parameter of 0.16 (9).

scholarly journals 2-(4-Bromophenyl)-N-(5-methylpyridin-2-yl)acetamide

2012 ◽  
Vol 68 (8) ◽  
pp. o2526-o2526 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Chin Wei Ooi ◽  
Prakash S. Nayak ◽  
B. Narayana ◽  
B. K. Sarojini
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Benzene Rings

The asymmetric unit of the title compound, C14H13BrN2O, consists of two molecules; the dihedral angles between the pyridine and benzene rings are 87.99 (9) and 84.28 (9)°. An intramolecular C—H...O hydrogen bond generates anS(6) ring in each molecule. In the crystal, molecules are linkedviaN—H...N and C—H...O hydrogen bonds into a three-dimensional network. The crystal structure also features weak π–π stacking interactrions between the benzene rings [centroid-to-centroid distance = 3.6829 (12) Å].

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