scholarly journals (E)-7-[(4-Nitrophenyl)diazenyl]-3a-(p-tolyl)-2,3,3a,4-tetrahydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-one 0.58-dimethyl sulfoxide 0.42-acetonitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of intermolecular interactions

2017 ◽  
Vol 73 (10) ◽  
pp. 1590-1594
Author(s):  
Vyacheslav S. Grinev ◽  
Natalya V. Babkina ◽  
Alevtina Yu. Yegorova
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Molecular Surface ◽  
Π Interactions ◽  
Compound C ◽  
Energy Of Intermolecular Interactions ◽  
Hirshfeld Analysis ◽  
Intermolecular Contacts ◽  
Solvent Molecules

In the crystal structure of the title compound, C23H19N5O3·0.58C2H6OS·0.42C2H3N, prepared by the azo coupling of the 4-nitrophenyldiazonium salt with 3a-(p-tolyl)-2,3,3a,4-tetrahydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-one, the azo molecules are linked by N—H...O hydrogen bonds into chains along thea-axis direction, and by the π–π interaction into [101] chains. The dimethyl sulfoxide and acetonitrile solvent molecules occupy the same positions, with populations of 0.585 (3) and 0.415 (3), respectively. These molecules take part in C—H...O(N) and C—H...π contacts. The energy of the π–π interactions was estimated using DFT calculations. The Hirshfeld molecular surface analysis revealed the positions of the most important intermolecular contacts, such as hydrogen bonds and π–π interactions.

scholarly journals Crystal structure and Hirshfeld analysis of diethyl (2E,2′E)-3,3′-[1-(8-phenylisoquinolin-1-yl)-1H-indole-2,7-diyl]diacrylate

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Xue-Jun Zhang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Ethyl Acrylate ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Two Dimensional ◽  
Π Interactions ◽  
Compound C ◽  
Hirshfeld Analysis

The molecule of title compound, C33H28N2O4, comprises an indole unit (A), an isoquinoline moiety (B) and a benzene ring (C). The dihedral angles between these groups are A/B = 57.47 (1), A/C = 18.48 (1) and B/C = 57.97 (1) °. The ethyl acrylate group at the 2-position is nearly co-planar with the indole unit [3.81 (2)°], while that at the 7-position is distinctly non-coplanar [52.64 (1)°]. Intramolecular π–π interactions between the indole unit and benzene ring help to establish the clip-shaped conformation of the molecule. In the crystal, the molecules are assembled into two-dimensional layers via C—H...O hydrogen bonds, π–π and C—H...π interactions. Hirshfeld surface analysis illustrates that the greatest contributions are from H...H (63.2%), C...H/H...C (15.4%) and O...H/H...O (14.8%) contacts. The terminal C2H5 group of one of the ethyl acrylate side chains is disordered over two positions of equal occupancy.

scholarly journals 4,4′-(Anthracene-9,10-diyl)dibenzoic acid dimethylformamide disolvate

2009 ◽  
Vol 65 (6) ◽  
pp. o1223-o1223 ◽  
Author(s):  
Hong Li ◽  
Zhi-Qiang Wang ◽  
Liu-Zhi Yang ◽  
Yan-Qi Liu ◽  
Duo-Bin Mao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Π Interactions ◽  
Solvate Complex ◽  
Compound C ◽  
Benzene Rings ◽  
Solvent Molecules

In the title compound, C28H18O4·2C3H7NO, the dihedral angle between the benzene rings and the anthracene system is 74.05 (12)°. A crystallographic inversion centre is located in the middle of the anthracene unit. The dimethylformamide solvent molecules are partially disordered over two positions of approximately equal occupancy [0.529 (6):0.471 (6)]. Intermolecular O—H...O hydrogen bonds with the major occupancy formamide O atom as acceptor result in the formation of 2:1 solvate–complex aggregates, which are alternately linked to shorter solvate unitsviaweak intermolecular C—H...O contacts generated from the rotational disorder of the formamide O atom (minor occupancy component). Weak C—H...π interactions between the solvent molecules as the donor and the outer anthracene rings support these contacts in the crystal structure for both disorder components.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate

2019 ◽  
Vol 75 (8) ◽  
pp. 1123-1127
Author(s):  
S. Syed Abuthahir ◽  
M. NizamMohideen ◽  
V. Viswanathan ◽  
M. Govindhan ◽  
K. Subramanian
Keyword(s):  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Surface Analysis ◽  
Coumarin Derivative ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Intermolecular Contacts ◽  
Benzene Rings ◽  
Solvent Molecules

The title compound, C11H8O5·(CH3)2SO, is a new coumarin derivative. The asymmetric unit contains two coumarin molecules (A and B) and two dimethylsulfoxide solvent molecules (A and B). The dihedral angle between the pyran and benzene rings in the chromene moiety is 3.56 (2)° for molecule A and 1.83 (2)° for molecule B. In molecule A, the dimethyl sulfoxide sulfur atom is disordered over two positions with a refined occupancy ratio of 0.782 (5):0.218 (5). In the crystal, molecules are linked by O—H...O hydrogen bonds, forming chains running along the c-axis direction. The chains are linked by C—H...O hydrogen bonds, forming layers parallel to the ac plane. In addition, there are also C—H...π and π–π interactions present within the layers. The intermolecular contacts in the crystal have been analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots, which indicate that the most important contributions to the packing are from H...H (33.9%) and O...H/H...O (41.2%) contacts.

scholarly journals Crystal structure of 2-benzylamino-4-p-tolyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2015 ◽  
Vol 71 (2) ◽  
pp. 192-194
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Maharani ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Cyclopentane Ring ◽  
Ring Motif

The title compound, C23H21N3, comprises a 2-amino-3-cyanopyridine ring fused with a cyclopentane ring. The later adopts an envelope conformation with the central methylene C atom as the flap. The benzyl and andp-tolyl rings are inclined to one another by 56.18 (15)°, and to the pyridine ring by 81.87 (14) and 47.60 (11)°, respectively. In the crystal, molecules are linked by pairs of N—H...Nnitrilehydrogen bonds, forming inversion dimers with anR22(12) ring motif. The dimers are linked by C—H...π and π–π interactions [centroid–centroid distance = 3.7211 (12) Å], forming a three-dimensional framework.

scholarly journals Crystal structure of (±)-(4RS,5RS,7SR)-4-[(1RS,2RS,3RS,6RS)-3-benzoyloxy-2-(2-hydroxyethyl)-6-methoxymethoxy-2-methylcyclohexyl]-8,10,10-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-8-en-7-yl benzoate benzene monosolvate

2015 ◽  
Vol 71 (1) ◽  
pp. 8-11 ◽  
Author(s):  
Takeshi Oishi ◽  
Yuu Yamaguchi ◽  
Keisuke Fukaya ◽  
Tomoya Sugai ◽  
Ami Watanabe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Benzene Molecule ◽  
Π Interactions ◽  
Envelope Conformation ◽  
Compound C ◽  
Graph Set

In the title compound, C36H44O10·C6H6, the dioxolane ring adopts an envelope conformation with the C atom bonded to the H atom as the flap, while the cyclohexene and cyclohexane rings are in half-chair and chair conformations, respectively. In the crystal, a pair of O—H...O hydrogen bonds with anR22(26) graph-set motif connect the benzoate molecules into an inversion dimer. The dimers are linked by a weak C—H...O interaction into a tape structure along [01-1]. The benzene molecule links the tapes through C—H...O and C—H...π interactions, forming a sheet parallel to (100).

scholarly journals Crystal structure of 2-methyl-N-{[2-(pyridin-2-yl)ethyl]carbamothioyl}benzamide

2015 ◽  
Vol 71 (9) ◽  
pp. o636-o636
Author(s):  
Nadiah Ameram ◽  
Farook Adam
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Thiourea Derivative ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

In the title compound, C16H17N3OS, a benzoyl thiourea derivative, the planes of the pyridine and benzene rings are inclined to one another by 66.54 (9)°. There is an intramolecular N—H...O hydrogen bond present forming anS(6) ring motif. In the crystal, molecules are linkedviapairs of N—H...N hydrogen bonds, forming inversion dimers, which are reinforced by pairs of C—H...S hydrogen bonds. The dimers are linkedviaC—H...π interactions, forming ribbons along [010].

scholarly journals Crystal structure ofN,N′-bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-dichlorobenzene trisolvate

2016 ◽  
Vol 72 (10) ◽  
pp. 1503-1508
Author(s):  
Miguel Ángel Claudio-Catalán ◽  
Felipe Medrano ◽  
Hugo Tlahuext ◽  
Carolina Godoy-Alcántar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angles ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Naphthalene Ring ◽  
Π Interactions ◽  
Compound C ◽  
Ring Centroid ◽  
Supramolecular Chains

The asymmetric unit of the title compound, C56H50N6O8S2·3C6H4Cl2, contains two half-molecules of the parent,AandB, which both have crystallographic inversion symmetry, together with three 2,3-dichlorobenzene molecules of solvation. MoleculesAandBare conformationally similar, with dihedral angles between the central naphthalenediimide ring and the peripheral naphthalene and benzyl rings of 2.43 (7), 81.87 (7)° (A) and 3.95 (7), 84.88 (7)° (B), respectively. The conformations are stabilized by the presence of intramolecular π–π interactions between the naphthalene ring and the six-membered diimide ring of the central naphthalenediimide moiety, with ring centroid-to-centroid distances of 3.5795 (8) Å (A) and 3.5640 (8) Å (B). In the crystal, C—H...O hydrogen bonds link the molecules into infinite supramolecular chains along thecaxis. These chains are interconnected through C—H...π and offset π–π interactions, generating supramolecular nanotubes which are filled by 1,2-dichlorobenzene molecules.

scholarly journals Crystal structure ofN-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}-2,6-difluorobenzamide

2016 ◽  
Vol 72 (1) ◽  
pp. 60-62 ◽  
Author(s):  
Ying Liang ◽  
Li-Qiao Shi ◽  
Zi-Wen Yang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Π Interactions ◽  
Compound C

In the title compound, C19H13ClF2N2O2, the conformation of the N—H bond in the amide segment isantito the C=O bond. The molecule is not planar, with dihedral angles between the central benzene ring and the outer benzene and pyridyl rings of 73.35 (7) and 81.26 (6)°, respectively. A weak intramolecular C—H...O hydrogen bond occurs. In the crystal, N—H...N, C—H...O and C—H...F hydrogen bonds lead to the formation of dimers. The N—H...N inversion dimers are linked by π–π contacts between adjacent pyridine rings [centroid–centroid = 3.8541 (12) Å] and C—H...π interactions. These contacts combine to stack the molecules along theaaxis.

scholarly journals 4-Chloro-1-[2-(2-chlorophenyl)ethyl]-2-nitrobenzene

IUCrData ◽  
2016 ◽  
Vol 1 (7) ◽  
Author(s):  
H. S. Yeshwanthkumar ◽  
P. Nagendra ◽  
B. P. Siddaraju ◽  
K. C. Chaluvaraju ◽  
K. Byrappa ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Nitro Group ◽  
Dihedral Angle ◽  
Title Compound ◽  
Π Interactions ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C14H11Cl2NO2, the dihedral angle between the phenyl rings is 8.60 (17)° and the nitro group makes a dihedral anle of 29.4 (4)° with its attached ring. The crystal structure features C—H...O hydrogen bonds and π–π interactions.

scholarly journals Crystal structure of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide

2016 ◽  
Vol 72 (2) ◽  
pp. 133-135
Author(s):  
Qi-Di Zhong ◽  
Sheng-Quan Hu ◽  
Hong Yan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Π Interactions ◽  
Bond Forming ◽  
Compound C ◽  
The Mean ◽  
Ring Motif

In the title compound, C13H12N2O2(I), the mean planes of the pyrrole and benzyl rings are approximately perpendicular, forming a dihedral angle of 87.07 (4) °. There is an intramolecular N—H...O hydrogen bond forming an S(7) ring motif. In the crystal, molecules are linkedviaa pair of N—H...O hydrogen bonds forming inversion dimers. C—H...O hydrogen bonds link the dimers into chains along direction [10-1]. The chains are further linked by weak C—H...π interactions forming layers parallel to theacplane.

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