scholarly journals N-(6-Methoxypyridin-2-yl)-1-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis

2018 ◽  
Vol 74 (9) ◽  
pp. 1254-1258
Author(s):  
Vivek C. Ramani ◽  
Rina D. Shah ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Supramolecular Chains

The title compound, C16H15N5O2, adopts the shape of the letter L with the dihedral angle between the outer pyridyl rings being 78.37 (5)°; the dihedral angles between the central pyrazolyl ring (r.m.s. deviation = 0.0023 Å) and the methylene-bound pyridyl and methyoxypyridyl rings are 77.68 (5) and 7.84 (10)°, respectively. Intramolecular amide-N—H...N(pyrazolyl) and pyridyl-C—H...O(amide) interactions are evident and these preclude the participation of the amide-N—H and O atoms in intermolecular interactions. The most notable feature of the molecular packing is the formation of linear supramolecular chains aligned along the b-axis direction mediated by weak carbonyl-C=O...π(triazolyl) interactions. An analysis of the calculated Hirshfeld surfaces point to the importance of H...H (46.4%), C...H (22.4%), O...H (11.9%) and N...H (11.1%) contacts in the crystal.

scholarly journals (2Z)-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (6) ◽  
pp. 849-853 ◽  
Author(s):  
Sze-Ling Lee ◽  
Ai Ling Tan ◽  
David J. Young ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Electrostatic Potential ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Supramolecular Chains

The title compound, C13H10N2O2[also called 1-(pyridin-2-yl)-3-(pyridin-3-yl)propane-1,3-dione], features an almost planar (r.m.s. deviation = 0.0095 Å) central C3O2core consolidated by an intramolecular hydroxy-O—H...O(carbonyl) hydrogen bond. Twists are evident in the molecule, as seen in the dihedral angles between the central core and the 2- and pyridin-3-yl rings of 8.91 (7) and 15.88 (6)°, respectively. The conformation about the C=C bond [1.3931 (17) Å] isZ, and the N atoms lie to the same side of the molecule. In the molecular packing, supramolecular chains along theaaxis are mediated by π(pyridin-2-yl)–π(pyridin-3-yl) interactions [inter-centroid distance = 3.7662 (9) Å]. The observation that chains pack with no directional interactions between them is consistent with the calculated electrostatic potential, which indicates that repulsive interactions dominate.

scholarly journals Synthesis, molecular structure and Hirshfeld surface analysis of (4-methoxyphenyl)[2-(methylsulfanyl)thiophen-3-yl]methanone

2018 ◽  
Vol 74 (12) ◽  
pp. 1800-1803
Author(s):  
S. Nagaraju ◽  
M. A. Sridhar ◽  
C.S. Pradeepa Kumara ◽  
M. P. Sadashiva ◽  
B. N. Lakshminarayana ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Triclinic Space Group ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Phenyl Rings ◽  
Layer Stacking

The title compound, C13H12O2S2, crystallizes in the triclinic space group P\overline{1}. The molecular structure is substantially twisted, with a dihedral angle of 43.70 (2)° between the 2-(methylsulfanyl)thiophene and 4-methoxyphenyl rings. In the crystal, molecules are linked through C—H...O interactions and form a bifurcated layer stacking along the b-axis direction and enclosing R 2 2(10) ring motifs. The phenyl rings are involved in π–π interactions with a centroid–centroid separation of 3.760 (2) Å. The Hirshfeld surfaces were studied and the contributions of the various intermolecular interactions were quantified.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

2017 ◽  
Vol 73 (4) ◽  
pp. 524-527
Author(s):  
Rajesh Kumar ◽  
Shafqat Hussain ◽  
Khalid M. Khan ◽  
Shahnaz Perveen ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings

In the title compound, C16H10Cl2N2O2S, the dihedral angles formed by the chloro-substituted benzene rings with the central oxadiazole ring are 6.54 (9) and 6.94 (8)°. In the crystal, C—H...N hydrogen bonding links the molecules into undulating ribbons running parallel to thebaxis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...C (18%), H...H (17%), H...Cl (16.6%), H...O (10.4%), H...N (8.9%) and H...S (5.9%) interactions.

scholarly journals Synthesis, crystal structure and Hirshfeld surface analysis of 5-cyclopropyl-N-(2-hydroxyethyl)-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

2021 ◽  
Vol 77 (10) ◽  
pp. 1043-1047
Author(s):  
Nazariy T. Pokhodylo ◽  
Yurii Slyvka ◽  
Volodymyr Pavlyuk
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Title Compound ◽  
Triazole Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Activity Screening ◽  
The Mean

The title compound, C15H18N4O2, was obtained via a two-step synthesis (Dimroth reaction and amidation) for anticancer activity screening and was selected from a 1H-1,2,3-triazole-4-carboxamide library. The cyclopropyl ring is oriented almost perpendicular to the benzene ring [dihedral angle = 87.9 (1)°], while the dihedral angle between the mean plane of the cyclopropyl ring and that of the triazole ring is 55.6 (1)°. In the crystal, the molecules are linked by O—H...O and C—H...N interactions into infinite ribbons propagating in the [001] direction, which are interconnected by weak C—H...O interactions into layers. The intermolecular interactions were characterized via Hirshfeld surface analysis, which indicated that the largest fingerprint contact percentages are H...H (55.5%), N...H/H...N (15.4%), C...H/H...C (13.2%) and O...H/H...O (12.9%).

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(4-bromophenyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one

2017 ◽  
Vol 73 (4) ◽  
pp. 623-626
Author(s):  
Huma Bano ◽  
Shafqat Hussain ◽  
Khalid M. Khan ◽  
Shahnaz Perveen ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C

In the title compound, C15H10BrN3O2S, the dihedral angles between the 1,3,4-oxadiazole ring and the 3-pyridinyl and bromobenzene rings are 12.17 (15) and 18.74 (15)°, respectively. In the crystal, the molecules are linked into [100] chains by way of C—H...O, C—H...N, C—H...S hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H...H (19.5%), N...H (17.3%), C...H (15.5%), Br...H (11.7%), and O...H (11.0%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-{[2-oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]methyl}-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

2018 ◽  
Vol 74 (12) ◽  
pp. 1746-1750 ◽  
Author(s):  
Asmaa Saber ◽  
Nada Kheira Sebbar ◽  
Tuncer Hökelek ◽  
Brahim Hni ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Hydrogen Bonded

In the title compound, C21H20N4O2, the intramolecular C—H...O hydrogen-bonded benzodiazolone moieties are planar to within 0.017 (1) and 0.026 (1) Å, and are oriented at a dihedral angle of 57.35 (3)°. In the crystal, two sets of intermolecular C—H...O hydrogen bonds generate layers parallel to the bc plane. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (51.8%), H...C/C...H (30.7%) and H...O/O...H (11.2%) interactions.

scholarly journals Crystal structure of 1-anilino-5-methyl-1H-1,2,3-triazole-4-carboxylic acid monohydrate

2019 ◽  
Vol 75 (6) ◽  
pp. 738-741 ◽  
Author(s):  
Olívia B. O. Moreira ◽  
Maria Clara R. Freitas ◽  
Karynne C. Souza ◽  
Alessandro K. Jordão ◽  
Jackson A. L. C. Resende
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Carboxylic Acid ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Compound C

In the molecular structure of the title compound, C10H10N4O2·H2O, the angle between the triazole and arene rings is 87.39 (5)°. The water of crystallization connects the molecules in the crystal packing. The crystal structure exhibits N—H...O, O—H...O and O—H...N interactions, resulting in the formation of a three-dimensional framework. The intermolecular interactions were identified and quantified using Hirshfeld surface analysis.

scholarly journals Crystal structure of mandipropamid

2015 ◽  
Vol 71 (10) ◽  
pp. o727-o728
Author(s):  
Hyunjin Park ◽  
Jineun Kim ◽  
Gihaeng Kang ◽  
Tae Ho Kim
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Supramolecular Chains

In the title compound, C23H22ClNO4(systematic name: (RS)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-ynyloxy)acetamide), an amide fungicide, the dihedral angle between the chlorobenzene and benzene rings is 65.36 (6)°. In the crystal, N—H...O hydrogen bonds lead to zigzag supramolecular chains along thecaxis (glide symmetry). These are connected into layers by C—H...O and C—H...π interactions; the layers stack along theaaxis with no specific intermolecular interactions between them.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-4-{2,2-dichloro-1-[(3,5-dimethylphenyl)diazenyl]ethenyl}-N,N-dimethylaniline

2020 ◽  
Vol 76 (8) ◽  
pp. 1251-1254
Author(s):  
Kadriye Özkaraca ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Gulnar T. Suleymanova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Benzene Rings ◽  
Different Types

In the title compound, C18H19Cl2N3, the planes of the benzene rings subtend a dihedral angle of 77.07 (10)°. In the crystal, molecules are associated into inversion dimers via short Cl...Cl contacts [3.3763 (9) Å]. A Hirshfeld surface analysis indicates that the most important contact percentages for the different types of interactions are H...H (43.9%), Cl...H/H...Cl (22.9%), C...H/H...C (20.8%) and N...H/H...N (8.0%).

scholarly journals (E)-5-(4-Chlorobenzylidene)-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one: crystal structure and Hirshfeld surface analysis

IUCrData ◽  
2021 ◽  
Vol 6 (11) ◽  
Author(s):  
C. Selva Meenatchi ◽  
S. Athimoolam ◽  
J. Suresh ◽  
S. Raja Rubina ◽  
R. Ranjith Kumar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Heterocyclic Ring ◽  
Membered Ring ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Compound C ◽  
Hirshfeld Surfaces

In the title compound, C20H15ClN2O, the non-aromatic six-membered ring adopts a distorted envelope conformation with methylene-C atom nearest to the five-membered ring being the flap atom. The dihedral angle between the phenyl and chlorobenzene rings is 74.5 (1)°. The heterocyclic ring forms dihedral angles of 37.9 (1) and 64.3 (1)° with the phenyl and chlorobenzene rings, respectively. In the crystal, weak C—H...O interactions feature predominantly within the three-dimensional architecture. The intermolecular interactions are further analysed with the calculation of the Hirshfeld surfaces highlighting the prominent role of C—H...O interactions, along with H...H (36.8%) and C...H/H...C (26.5%) contacts.

Sign in / Sign up

Export Citation Format

Share Document