scholarly journals 4-[2-(4-Hydroxyphenyl)ethyl]-3-propyl-1H-1,2,4-triazol-5(4H)-one

2012 ◽  
Vol 68 (6) ◽  
pp. o1651-o1652 ◽  
Author(s):  
Sema Öztürk Yildirim ◽  
Ray J. Butcher ◽  
Dilek Ünlüer ◽  
Yavuz Köysal
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C13H17N3O2, contains eight crystallographically independent molecules. The planes of the benzene and triazole rings in the eight molecules make dihedral angles of 5.53 (13), 9.33 (13), 19.28 (11), 17.36 (8), 12.84 (12), 8.03 (8), 19.97 (11), and 7.98 (8)°. The eight molecules in the asymmetric unit are linked by intermolecular O—H...O and N—H...O hydrogen bonds, forming a 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 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 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 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 5-(4-Fluorophenyl)-2-(4-methylphenyl)-3-methylsulfanyl-1-benzofuran

2014 ◽  
Vol 70 (3) ◽  
pp. o258-o258
Author(s):  
Hong Dae Choi ◽  
Pil Ja Seo ◽  
Uk Lee
Keyword(s):  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Ring Systems ◽  
Π Interactions ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C22H17FOS, contains two independent molecules (AandB). The dihedral angles between the benzofuran ring systems [r.m.s. deviations of 0.026 (1), 0.004 (1) and 0.003 (1) Å, respectively, for moleculeA, and 0.002 (1), 0.004 (1) and 0.005 (1) Å forB] and the pendant 4-fluorophenyl and 4-methylphenyl rings are 39.48 (4) and 30.86 (5)°, respectively, for moleculeA, and 33.34 (6) and 20.99 (8)° forB. In the crystal, molecules are linked by weak C—H...F and C—H...π interactions, resulting in a three-dimensional network.

scholarly journals N-(6-Chloro-1-methyl-1H-imidazo[4,5-c]pyridin-4-yl)benzenesulfonamide

2014 ◽  
Vol 70 (4) ◽  
pp. o445-o445
Author(s):  
Venkatesh B. Devaru ◽  
K. S. Katagi ◽  
O. Kotresh ◽  
H. K. Arunkashi ◽  
H. C. Devarajegowda
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance

The asymmetric unit of the title compound, C13H11ClN4O2S, contains two molecules (AandB), in which the dihedral angles between the 1H-imidazo[4,5-c]pyridine system and terminal phenyl ring are 80.83 (10) and 62.34 (1)°. In the crystal,A–Bdimers are linked by pairs of N—H...N hydrogen bonds, which generateR22(10) loops. The dimers are linked by C—H...O and C—H...Cl interactions, generating a three-dimensional network. Aromatic π–π stacking interactions [shortest centroid–centroid distance = 3.5211 (12) Å] are also observed.

scholarly journals 2-(Pyridin-2-yl)-1,8-naphthyridine

IUCrData ◽  
2017 ◽  
Vol 2 (8) ◽  
Author(s):  
Ryosuke Abe ◽  
Tsugiko Takase ◽  
Dai Oyama
Keyword(s):  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network ◽  
Pyridine Group ◽  
Independent Molecules

The title compound, C13H9N3, has three symmetry-independent molecules in the asymmetric unit. The dihedral angles between the naphthyridine ring system and the pyridine group are in the range 3.927 (4)–7.362 (4)°. In the crystal, C—H...N interactions and aromatic π–π stacking [centroid–centroid distances = 3.5755 (7) and 3.6544 (7) Å] generate a three-dimensional network.

scholarly journals 2-(2-Hydroxy-2-phenylethyl)-1-methylcyclopropan-1-ol

2013 ◽  
Vol 69 (2) ◽  
pp. o189-o189
Author(s):  
Hui Mao ◽  
Ya-Wei Tu ◽  
Shi-Kun Li ◽  
Xiao-Juan Wang ◽  
Peng-Peng Wang
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Supramolecular Structure ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the title compound, C12H16O2, contains two independent molecules in which the dihedral angles between the benzene and cyclopropane rings are 75.9 (3) and 76.3 (3)°. In the crystal, the molecules are connected by O—H...O hydrogen bonds into a three dimensional supramolecular structure.

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 The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate

2017 ◽  
Vol 73 (7) ◽  
pp. 927-931 ◽  
Author(s):  
C. S. Chidan Kumar ◽  
Ai Jia Sim ◽  
Weng Zhun Ng ◽  
Tze Shyang Chia ◽  
Wan-Sin Loh ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

The asymmetric unit of the title compound, C15H15N3O3·0.5H2O, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate zwitterions (AandB) and a water molecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (10) and 73.56 (11)° inAandB, respectively. In the crystal, molecules are linked by N—H...O, O—H...O, C—H...O and C—H...π(ring) hydrogen bonds into a three-dimensional network. The crystal structure also features π–π interactions involving the centroids of the pyridine and phenyl rings [centroid–centroid distances = 3.5618 (12) Å inAand 3.8182 (14) Å inB].

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