scholarly journals Hirshfeld analysis and molecular docking with the RDR enzyme of 2-(5-chloro-2-oxoindolin-3-ylidene)-N-methylhydrazinecarbothioamide

2017 ◽  
Vol 73 (5) ◽  
pp. 702-707
Author(s):  
Jecika Maciel Velasques ◽  
Vanessa Carratu Gervini ◽  
Lisliane Kickofel ◽  
Renan Lira de Farias ◽  
Adriano Bof de Oliveira
Keyword(s):  
Molecular Docking ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Resonant Scattering ◽  
Maximum Deviation ◽  
Compound I ◽  
Acta Cryst ◽  
Compound C

The acetic acid-catalyzed reaction between 5-chloroisatin and 4-methylthiosemicarbazide yields the title compound, C10H9ClN4OS (I) (common name: 5-chloroisatin-4-methylthiosemicarbazone). The molecule is nearly planar (r.m.s. deviation = 0.047 Å for all non-H atoms), with a maximum deviation of 0.089 (1) Å for the O atom. AnS(6) ring motif formed by an intramolecular N—H...O hydrogen bond is observed. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains propagating along thea-axis direction. The chains are linked by N—H...S hydrogen bonds, forming a three-dimensional supramolecular structure. The three-dimensional framework is reinforced by C—H...π interactions. The absolute structure of the molecule in the crystal was determined by resonant scattering [Flack parameter = 0.006 (9)]. The crystal structure of the same compound, measured at 100 K, has been reported on previously [Qasem Aliet al.(2012).Acta Cryst.E68, o964–o965]. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...H (23.1%), H...C (18.4%), H...Cl (13.7%), H...S (12.0%) and H...O (11.3%) interactions. A molecular docking evaluation of the title compound with the ribonucleoside diphosphate reductase (RDR) enzyme was carried out. The title compound (I) and the active site of the selected enzyme show Cl...H—C(LYS140),Cg(aromatic ring)...H—C(SER71), H...O—C(GLU200)and FeIII...O...FeIIIintermolecular interactions, which suggests a solid theoretical structure–activity relationship.

scholarly journals 2-(4,5-Dimethoxy-2-nitrophenyl)-4-methoxy-9-phenylsulfonyl-9H-carbazole-3-carbaldehyde

2014 ◽  
Vol 70 (4) ◽  
pp. o424-o425 ◽  
Author(s):  
P. Narayanan ◽  
K. Sethusankar ◽  
Velu Saravanan ◽  
Arasambattu K. Mohanakrishnan
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Ring System ◽  
Maximum Deviation ◽  
Π Interactions ◽  
Compound C ◽  
Ring Motif

In the title compound, C28H22N2O8S, the carbazole ring system is roughly planar, with a maximum deviation of 0.084 (3) Å for the C atom connected to the 4,5-dimethoxy-2-nitrophenyl ring. The dihedral angle between the carbazole system and the dimethoxy-substituted nitrophenyl ring is 57.05 (10)°. The aldehyde C atom deviates by 0.164 (5) Å from its attached carbazole ring system. The molecular structure is stabilized by C—H...O interactions which generate twoS(6) and oneS(7) ring motif. In the crystal, molecules are linked by C—H...O hydrogen bonds, formingR33(15) ring motifs, which are further crosslinked byR32(19) ring motifs, resulting in (002) layers. The crystal packing also features C—H...π interactions.

Methyl (2S)-2-[2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]propionate monohydrate

2006 ◽  
Vol 62 (5) ◽  
pp. o1745-o1746
Author(s):  
Ping Yin ◽  
Mao-Lin Hu ◽  
Jing Xiong ◽  
Xiao-Qing Cai
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Compound C ◽  
Dimensional Network

In the title compound, C10H12FN3O5·H2O, the crystal packing is stabilized by an extensive three-dimensional network of intermolecular O—H...O and N—H...O hydrogen bonds.

scholarly journals (5R*)-5-[(2S*,5S*)-1-Methoxy-5-phenylpyrrolidin-2-yl]-3-methylfuran-2(5H)-one

2014 ◽  
Vol 70 (8) ◽  
pp. o839-o839
Author(s):  
Takeshi Oishi ◽  
Makoto Yoritate ◽  
Takaaki Sato ◽  
Noritaka Chida
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Maximum Deviation ◽  
Pyrrolidine Ring ◽  
Π Interactions ◽  
Compound C ◽  
Twist Conformation

In the title compound, C16H19NO3, the pyrrolidine ring is in a twist conformation. The dihedral angle between the dihydrofuran ring [maximum deviation = 0.0016 (11) Å] and the phenyl ring is 47.22 (8)°. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, forming helical chains along theb-axis direction. The chains are further linked by C—H...π interactions to constitute a three-dimensional architecture.

scholarly journals 4-Methyl-2-oxo-2H-chromen-7-yl 4-methylbenzenesulfonate

2012 ◽  
Vol 68 (4) ◽  
pp. o1191-o1191
Author(s):  
Jian-Xin Yang ◽  
Hong-Yan Liu ◽  
Xiang-Hui Wang
Keyword(s):  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Ring System ◽  
Maximum Deviation ◽  
Compound C ◽  
The Mean ◽  
Coumarin Ring

In the title compound, C17H14O5S, the coumarin ring system is nearly planar, with a maximum deviation of 0.034 (2) Å from the mean plane. The dihedral angle between the benzene ring and the coumarin ring system is 56.11 (6)°. The crystal packing is stabilized by C—H...O hydrogen bonding, which forms a three-dimensional framework.

scholarly journals Diethyl 4-(biphenyl-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

2014 ◽  
Vol 70 (7) ◽  
pp. o791-o792 ◽  
Author(s):  
Scott A. Steiger ◽  
Anthony J. Monacelli ◽  
Chun Li ◽  
Janet L. Hunting ◽  
Nicholas R. Natale
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Interaction ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Dihydropyridine Ring

The title compound, C25H27NO4, has a flattened dihydropyridine ring. The benzene and phenyl rings are synclinal to one another, forming a dihedral angle of 49.82 (8)°; the axis of the biphenyl rings makes an 81.05 (9)° angle to the plane of the dihydropyridine ring. In the crystal, N—H...O hydrogen bonds link the molecules into chain motifs running along thea-axis direction. The chains are cross-linked by C—H...O interactions, forming sheet motifs running slightly off the (110) plane, together with an intermolecular interaction between head-to tail biphenyl groups, thus making the whole crystal packing a three-dimensional network. Intramolecular C—H...O hydrogen bonds are also observed.

scholarly journals 2,6-Bis(1H-benzimidazol-2-yl)pyridine butyric acid monosolvate dihydrate

2012 ◽  
Vol 68 (6) ◽  
pp. o1820-o1820 ◽  
Author(s):  
Songzhu Lin ◽  
Ruokun Jia ◽  
Aimin He
Keyword(s):  
Hydrogen Bonds ◽  
Butyric Acid ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Π Interactions ◽  
Compound C ◽  
Dimensional Network ◽  
Molecular Skeleton

In the title compound, C19H13N5·C4H8O2·2H2O, the molecular skeleton of the 2,6-bis(benzimidazol-2-yl)pyridine (bbip) molecule is essentially planar (r.m.s. deviation = 0.023 Å). An extensive three-dimensional network of intermolecular N—H...O, O—H...O and O—H...N hydrogen bonds consolidates the crystal packing, which also exhibits π–π interactions between the five- and six-membered rings from neighbouring bbip molecules.

scholarly journals 1,4-Dihydroxy-2,3-dinitro-9,10-anthraquinone

IUCrData ◽  
2016 ◽  
Vol 1 (6) ◽  
Author(s):  
Wataru Furukawa ◽  
Munenori Takehara ◽  
Yoshinori Inoue ◽  
Chitoshi Kitamura
Keyword(s):  
Hydrogen Bonds ◽  
Network Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Compound C ◽  
Dimensional Network

In the title compound, C14H6N2O8, the anthraquinone unit is essentially planar [maximum deviation = 0.0645 (10) Å], and there are two intramolecular O–H...O hydrogen bonds formingS(6) motifs. The planes of the two nitro substituents make dihedral angles of 54.77 (8) and 55.60 (3)° with the anthraquinone ring system. In the crystal, molecules are linked by short intermolecular O...O contacts, leading to a three-dimensional network structure.

scholarly journals (E)-2-{[(5-Chloro-2-methoxyphenyl)imino]methyl}-4-nitrophenol

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Gönül Sevde Öv Bodur ◽  
Metin Yavuz ◽  
Necmi Dege ◽  
Hakan Bülbül ◽  
Erbil Ağar
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Methoxy Group ◽  
Crystal Packing ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Compound C ◽  
Phenol Ring

The title compound, C14H11ClN2O4, is a Schiff base. Its molecule is approximatelly planar, with a maximum deviation of 0.096 (4) Å from planarity for the methyl C atom of the methoxy group. The dihedral angle between the 5-chloro-2-methoxyphenyl ring and the phenol ring is 2.40 (10)°. In the crystal structure, intermolecular C—H...O hydrogen bonds and π–π stacking interactions consolidate the crystal packing.

scholarly journals Ethyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate

IUCrData ◽  
2016 ◽  
Vol 1 (4) ◽  
Author(s):  
Yassine Hakmaoui ◽  
El Mostapha Rakib ◽  
Souad Mojahidi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Imidazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Packing Arrangement ◽  
The Stability

In the title compound, C8H11N3O4, the imidazole ring and the nitro group are nearly coplanar, with the largest deviation from the mean plane being 0.119 (2) Å. The mean plane through the acetate group is approximately perpendicular to the imidazole ring, subtending a dihedral angle of 75.71 (13)°. In the crystal, molecules are linked by weak C—H...O and very weak C—H...N hydrogen bonds, forming a three-dimensional network. There is also a weak C—H...π(imidazole) interaction, which contributes to the stability of the crystal packing arrangement.

scholarly journals 4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium 2-hydroxybenzoate 2-hydroxybenzoic acid monosolvate

2012 ◽  
Vol 68 (4) ◽  
pp. o1180-o1180 ◽  
Author(s):  
A. S. Dayananda ◽  
H. S. Yathirajan ◽  
Ulrich Flörke
Keyword(s):  
Hydrogen Bond ◽  
Salicylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hydroxybenzoic Acid ◽  
Acid Molecule ◽  
Compound C ◽  
Dimensional Network

The title compound, C17H19F2N2+·C7H5O3−·C7H6O3, is a co-crystal from 4-[bis(4-fluorophenyl)methyl]piperazin-1-ium, salicylate anion and salicylic acid in a 1:1:1 ratio. In addition to an intramolecular O—H...O hydrogen bond, the crystal packing shows hydrogen bonds between the piperazinium cation and salicylate anion (N—H...O), as well as between the salicylic acid molecule and anion (O—H...O), giving rise to a three-dimensional network.

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