scholarly journals Crystal structure of 1,2-bis[(2-tert-butylphenyl)imino]ethane

2015 ◽  
Vol 71 (6) ◽  
pp. o385-o386
Author(s):  
Alexandre C. Silvino ◽  
Juliana M. Torres
Keyword(s):  
Hydrogen Bonds ◽  
Structural Features ◽  
Angular Deviation ◽  
Aromatic Rings ◽  
Acta Cryst ◽  
Compound C ◽  
Angle Deviation ◽  
Steric Factors ◽  
Diimine Ligand ◽  
Intramolecular Hydrogen

The whole molecule of the title compound, C22H28N2, (I), is generated by inversion symmetry. The molecule is rather similar to that of 2,3-bis[(2-tert-butylphenyl)imino]butane, (II), a diimine ligand comprising similar structural features [Ferreiraet al.(2006).Acta Cryst.E62, o4282–o4284]. Both ligands crystallize with the –N=C(R)—C(R)=N– group around an inversion centre, in atransconfiguration. Comparing the two structures, it may be noted that the independent planar groups in both molecules [the central link, –N=C(R)—C(R)=N–, and the terminal aromatic ring] subtend an angle of 69.6 (1)° in (II) and 49.4 (2)° in (I). Ferreira and co-workers proposed that such angle deviation may be ascribed to the presence of two non-classical intramolecular hydrogen bonds and steric factors. In fact, in (I), similar non-classical hydrogen bonds are observed, and the larger angular deviation in (II) may be assigned to the presence of methyl groups in the diimino fragment, which can cause steric hindrance due to the presence of bulkytert-butyl substituents in the aromatic rings. The C=N bond lengths are similar in both compounds and agree with comonly accepted values.

True symmetry or pseudosymmetry: 5-amino-1-(4-methylphenylsulfonyl)-4-pyrazolin-3-one and a comparison with its 1-phenylsulfonyl analogue

2012 ◽  
Vol 69 (1) ◽  
pp. 90-92 ◽  
Author(s):  
Galal H. Elgemeie ◽  
Shahinaz H. Sayed ◽  
Peter G. Jones
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Intramolecular Hydrogen Bond ◽  
Title Compound ◽  
Acta Cryst ◽  
Interplanar Angle ◽  
Phenyl Derivative ◽  
Compound C ◽  
Independent Molecules ◽  
Intramolecular Hydrogen

The title compound, C10H11N3O3S, (I), crystallizes as the NH tautomer. The two rings subtend an interplanar angle of 72.54 (4)°. An intramolecular hydrogen bond is formed from the NH2group to a sulfonyl O atom. The molecular packing involves layers of molecules parallel to thebcplane atx≃ 0, 1etc., with two classical linear hydrogen bonds (amino–sulfonyl and pyrazoline–carbonyl N—H...O) and a further interaction (amino–sulfonyl N—H...O) completing a three-centre system with the intramolecular contact. The analogous phenyl derivative, (II) [Elgemeie, Hanfy, Hopf & Jones (1998).Acta Cryst.C54, 136–138], crystallizes with essentially the same unit cell and packing pattern, but with two independent molecules that differ significantly in the orientation of the phenyl groups. The space group isP21/cfor (I) butP21for (II), which is thus a pseudosymmetric counterpart of (I).

scholarly journals Crystal structure of 5-amino-5′-chloro-6-(4-chlorobenzoyl)-8-nitro-2,3-dihydro-1H-spiro[imidazo[1,2-a]pyridine-7,3′-indolin]-2′-one including an unknown solvent molecule

2014 ◽  
Vol 70 (9) ◽  
pp. o971-o972
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Sivakumar ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Compound C ◽  
Benzoyl Group ◽  
Independent Molecules ◽  
Solvent Molecules ◽  
Intramolecular Hydrogen ◽  
Ring Motif

The asymmetric unit of the title compound, C21H15Cl2N5O4, contains two independent molecules (AandB) having similar conformations. The amine (NH2) group forms an intramolecular hydrogen bond with the benzoyl group, giving anS(6) ring motif in both molecules. The central six-membered rings adopt sofa conformations and the imidazole rings are planar (r.m.s deviations = 0.0150 and 0.0166 Å). The pyridine and imidazole rings are inclined to one another by 3.54 (1) and 3.03 (1)° in moleculesAandB, respectively. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains along theaaxis which encloseR22(16) ring motifs. The rings are linked by weak N—H...O and C—H...O hydrogen bonds and C—H...π interactions forming sheets lying parallel to (001). A region of disordered electron density, most probably disordered solvent molecules, occupying voids ofca753 Å3for an electron count of 260, was treated using the SQUEEZE routine inPLATON[Spek (2009).Acta Cryst.D65, 148–155]. Their formula mass and unit-cell characteristics were not taken into account during refinement.

scholarly journals N-[2-(Methylsulfanyl)phenyl]-2-sulfanylbenzamide

2012 ◽  
Vol 68 (8) ◽  
pp. o2400-o2400
Author(s):  
Chang-Chih Hsieh ◽  
Hon Man Lee ◽  
Yih-Chern Horng
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Intramolecular Hydrogen Bond ◽  
Title Compound ◽  
Aromatic Rings ◽  
Intermolecular Hydrogen Bonds ◽  
Methyl Group ◽  
Interplanar Angle ◽  
Compound C ◽  
Intramolecular Hydrogen

In the title compound, C14H13NOS2, the S atom with the methyl group is involved in an intramolecular hydrogen bond with the amido H atom. In the crystal, the sulfanyl H atoms form intermolecular hydrogen bonds with the O atoms, connecting the molecules into zigzag chains along thecaxis. The two aromatic rings exhibit a small interplanar angle of 16.03 (9)°.

scholarly journals Crystal structure and Hirshfeld surface analysis of (2Z)-N,N-dimethyl-2-(pentafluorophenyl)-2-(2-phenylhydrazin-1-ylidene)acetamide

2021 ◽  
Vol 77 (8) ◽  
pp. 829-833
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Aytan A. Niyazova ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Aromatic Rings ◽  
Acta Cryst ◽  
Compound C ◽  
Dimensional Network

In the title compound, C16H12F5N3O, the dihedral angle between the aromatic rings is 31.84 (8)°. In the crystal, the molecules are linked into dimers possessing crystallographic twofold symmetry by pairwise N—H...O hydrogen bonds and weak C—H...O hydrogen bonds and aromatic π–π stacking interactions link the dimers into a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from F...H/H...F (41.1%), H...H (21.8%), C...H/H...C (9.7%) C...C (7.1%) and O...H/H...O (7.1%) contacts. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The solvent contribution was not included in the reported molecular weight and density.

scholarly journals Crystal structure of a new monoclinic polymorph of 2,4-dihydroxybenzaldehyde 4-methylthiosemicarbazone

2015 ◽  
Vol 71 (1) ◽  
pp. 58-61 ◽  
Author(s):  
M. A. Salam ◽  
Mouayed A. Hussein ◽  
Edward R. T. Tiekink
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Hydroxy Group ◽  
Title Compound ◽  
Three Dimensional ◽  
Specific Interactions ◽  
Acta Cryst ◽  
Compound C ◽  
Intramolecular Hydrogen

The title compound, C9H11N3O2S, is a second monoclinic (P21/c) polymorph of the previously reportedCcform [Tanet al.(2008b).Acta Cryst.E64, o2224]. The molecule is non-planar, with the dihedral angle between the N3CS residue (r.m.s. deviation = 0.0816 Å) and the benzene ring being 21.36 (4)°. The conformation about the C=N bond [1.292 (2) Å] isE, the two N-bound H atoms areanti, and the inner hydroxy O-bound and outer amide N-bound H atoms form intramolecular hydrogen bonds to the imine N atom. Crucially, the H atom of the outer hydroxy group is approximatelysynto the H atom of the benzene C atom connecting the two C atoms bearing the hydroxy substituents. This arrangement enables the formation of supramolecular tubes aligned along [010] and sustained by N—H...O, O—H...S and N—H...S hydrogen bonds; the tubes pack with no specific interactions between them. While the molecular structure in theCcform is comparable, the H atom of the outer hydroxy group is approximatelyanti, rather thansyn. This different orientation leads to the formation a three-dimensional architecture based on N—H...O and O—H...S hydrogen bonds.

scholarly journals N-(2-Formylphenyl)-4-toluenesulfonamide: a second monoclinic polymorph

2012 ◽  
Vol 68 (4) ◽  
pp. o1009-o1010 ◽  
Author(s):  
S. Murugavel ◽  
N. Manikandan ◽  
D. Kannan ◽  
M. Bakthadoss
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Aromatic Rings ◽  
Acta Cryst ◽  
Space Group ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance

The title compound, C14H13NO3S, (I), is a second monoclinic polymorph. The original polymorph, (II), was reported by Mahíaet al.[Acta Cryst.(1999), C55, 2158–2160]. Polymorph (II) crystalllized in the space groupP21/c(Z= 4), whereas the title polymorph (I) occurs in the space groupP21/n(Z= 4). The dihedral angle between the two aromatic rings is 75.9 (1)° in (I) compared to 81.9 (1)° for (II). In both polymorphs, twoS(6) rings are generated by intramolecular N—H...O and C—H...O hydrogen bonds, resulting in similar molecular geometries. However, the two polymorphs differ concerning their crystal packing. In (I), molecules are linked intoC(8) zigzag chains along thebaxis by C—H...O hydrogen bonds, whereas in (II) molecules are linked by C—H...O hydrogen bonds, formingC(7) chains along thebaxis. The title polymorph is further stabilized by intermolecular C—H...π and π–π interactions [centroid–centroid distance = 3.814 (1) Å]. These interactions are not evident in polymorph (II).

scholarly journals N′-(3-Hydroxybenzylidene)-4-methylbenzohydrazide

2012 ◽  
Vol 68 (6) ◽  
pp. o1816-o1816
Author(s):  
Ji-Lai Liu ◽  
Ming-Hui Sun ◽  
Jing-Jun Ma
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Aromatic Rings ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

The title compound, C15H14N2O2, was obtained from the reaction of 3-hydroxybenzaldhyde and 4-methylbenzohydrazide in methanol. In the molecule, the benzene rings form a dihedral angle of 2.9 (3)°. In the crystal, N—H...O and O—H...O hydrogen bonds link the molecules into layers parallel to (101). The crystal packing also exhibits π–π interactions between the aromatic rings [centroid–centroid distance = 3.686 (4) Å].

scholarly journals Crystal structure of diethyl [(4-chloroanilino)(4-hydroxyphenyl)methyl]phosphonateN,N-dimethylformamide monosolvate

2014 ◽  
Vol 70 (9) ◽  
pp. o919-o920
Author(s):  
Qing-Ming Wang ◽  
Ming-Juan Zhu ◽  
Jin-Ming Yang ◽  
Shan-Shan Wang ◽  
Yan-Fang Shang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Double Layers ◽  
Aromatic Rings ◽  
Compound C

In the title compound, C17H21ClNO4P·C3H7NO, the dihedral angle formed by the aromatic rings is 83.98 (7)°. In the crystal, O—H...O, N—H...O and C—H...O hydrogen bonds link the molecules into double layers parallel to (011).

scholarly journals One-pot synthesis of (1RS,21SR)-diethyl 2-[23-amino-22-ethoxycarbonyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.02,7.015,20]pentacosa-2,4,6,15(20),16,18,22-heptaen-25-yl]but-2-endioate

2018 ◽  
Vol 74 (9) ◽  
pp. 1281-1284
Author(s):  
Thi Thanh Van Tran ◽  
Tuan Anh Le ◽  
Hong Hieu Truong ◽  
Thi Nhung Dao ◽  
Anatoly T. Soldatenkov ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Conformation ◽  
Michael Reaction ◽  
Biological Activities ◽  
Boat Conformation ◽  
One Pot ◽  
Computer Prediction ◽  
Compound C ◽  
Intramolecular Hydrogen ◽  
The Michael Reaction

The title compound, C30H34N2O9 (4), is a product of the Michael reaction of azacrown ether with dimethyl acetylenedicarboxylate modified by an addition of NH3 (aq.) at 298 K. The aza-14-crown-4-ether ring adopts a bowl conformation. The dihedral angle between the planes of the benzene rings fused to the aza-14-crown-4-ether moiety is 8.65 (5)°. The tetrahydropyridine ring has a boat conformation. The molecular conformation is supported by one N—H...O and two C—H...O intramolecular hydrogen bonds. Both heterocyclic and amino N atoms have essentially planar configurations (sums of the bond angles are 359.35 and 358.00°). Compound 4 crystallizes as a racemate consisting of enantiomeric pairs of the 1R,21S diastereomer. In the crystal, molecules of 4 are connected by N—H...O hydrogen bonds, forming chains along [100]. According to the PASS program (computer prediction of biological activities), compound 4 may exhibit antiallergic (72% probability) and antiasthmatic (67%) activity, as well as be a membrane permeability inhibitor (65%).

scholarly journals Methyl 2,4-dihydroxy-5-(4-nitrobenzamido)benzoate

2013 ◽  
Vol 69 (2) ◽  
pp. o207-o207
Author(s):  
Syeda Sohaila Naz ◽  
Nazar Ul Islam ◽  
M. Nawaz Tahir ◽  
Muhammad Raza Shah
Keyword(s):  
Hydrogen Bonds ◽  
Nitro Group ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Aromatic Rings ◽  
Compound C ◽  
Dimensional Network

In the title compound, C15H12N2O7, the dihedral angle between the aromatic rings is 4.58 (13)° and the nitro group is rotated from its attached ring by 18.07 (17)°. Intramolecular N—H...O and O—H...O hydrogen bonds generateS(5) andS(6) rings, respectively. In the crystal, molecules are linked by O—H...O hydrogen bonds, generating [001]C(7) chains. The chains are linked by C—H...O interactions, forming a three-dimensional network, which incorporatesR22(7) andR22(10) loops.

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