scholarly journals Crystal structure of (S)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine

2015 ◽  
Vol 71 (4) ◽  
pp. o220-o221
Author(s):  
Ivy K. Price ◽  
Celine Rougeot ◽  
Jason E. Hein
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Ring System ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network

The title compound, C16H13N5, was synthesized by coupling aminotetrazole with chalcone in the presence of an amine organocatalyst derived from chincona alkaloid. There are two molecules,AandB, in the asymmetric unit. In moleculeA, the dihedral angles between the partly hydrogenated pyrimidine ring system (r.m.s. deviation = 0.056 Å) and thesp2- andsp3-bonded phenyl groups are 33.32 (11) and 86.53 (11)°, respectively. The equivalent data for moleculeBare 0.049 Å, and 27.05 (10) and 85.27 (11)°, respectively. In the crystal,A+Bdimers linked by pairs of N—H...N hydrogen bonds generateR22(8) loops. The dimers are linked by aromatic π–π stacking interactions [shortest centroid–centroid separation = 3.5367 (15) Å], which results 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 Crystal structure of 5-(1-benzofuran-2-yl)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-ol

2015 ◽  
Vol 71 (7) ◽  
pp. o492-o493
Author(s):  
A. J. Ravi ◽  
A. C. Vinayaka ◽  
S. Jeyaseelan ◽  
M. P. Sadashiva ◽  
H. C. Devarajegowda
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
The Other ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

In the title compound, C18H15NO3, the isoxazole moiety adopts a shallow envelope conformation, with the C atom bearing the OH group displaced by 0.148 (1) Å from the mean plane through the other four atoms. The mean plane of this ring (all atoms) subtends dihedral angles of 87.19 (6) and 15.51 (7)° with the benzofuran ring system (r.m.s. deviation = 0.007 Å) and the 4-methylphenyl ring, respectively. In the crystal, molecules are linked by O—H...N hydrogen bonds, generating [001]C(5) chains, with adjacent molecules in the chain related byc-glide symmetry. Weak C—H...O interactions link the chains into 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 N-[(2-Chlorophenyl)sulfonyl]-2-methoxybenzamide

2013 ◽  
Vol 69 (11) ◽  
pp. o1716-o1716
Author(s):  
S. Sreenivasa ◽  
B. S. Palakshamurthy ◽  
E Suresha ◽  
J. Tonannavar ◽  
Yenagi Jayashree ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

The title compound, C14H12ClNO4S, crystallizes with two molecules in the asymmetric unit. The dihedral angles between the benzene rings are 89.68 (1) (molecule 1) and 82.9 (1)° (molecule 2). In each molecule, intramolecular N—H...O hydrogen bonds between the amide H atom and the methoxy O atom generateS(6) loops. In the crystal, molecule 2 is linked into inversion dimers through pairs of C—H...O interactions, forming anR22(8) ring motif. Molecules 1 and 2 are further linked along theb-axis direction through C—H...π interactions. The crystal structure is further stabilized by several π–π stacking interactions [centroid–centroid separations = 3.7793 (1), 3.6697 (1) and 3.6958 (1) Å], thus generating a three-dimensional architecture.

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 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].

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 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].

scholarly journals Crystal structure of (E)-2-(4-methoxystyryl)-3-methyl-1-phenylsulfonyl-1H-indole

2015 ◽  
Vol 71 (10) ◽  
pp. o723-o724
Author(s):  
M. Umadevi ◽  
P. Raju ◽  
R. Yamuna ◽  
A. K. Mohanakrishnan ◽  
G. Chakkaravarthi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Indole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings

In the title compound, C24H21NO3S, the dihedral angles between the indole ring system (r.m.s. deviation = 0.030 Å) and the sulfur and ethylene-bonded benzene rings are 80.2 (2) and 49.29 (15)°, respectively. The dihedral angle between the pendant benzene rings is 37.7 (2)°. In the crystal, molecules are linked by C—H...O hydrogen bonds and weak C—H...π and π–π [centroid-to-centroid distances = 3.549 (2) and 3.743 (3) Å] interactions, forming a three-dimensional network.

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