scholarly journals Green synthesis and crystal structure of 3-(benzothiazol-2-yl)thiophene

2017 ◽  
Vol 73 (11) ◽  
pp. 1647-1651 ◽  
Author(s):  
Linh Nguyen Ngoc ◽  
Trung Vu Quoc ◽  
Hoan Duong Quoc ◽  
Manh Vu Quoc ◽  
Luong Truong Minh ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
High Yield ◽  
Dihedral Angles ◽  
Microwave Assisted Synthesis ◽  
Aromatic Rings ◽  
Synthesis And Crystal Structure ◽  
Microwave Assisted ◽  
Compound C ◽  
Whole Molecule Disorder

The title compound, C11H7NS2, was prepared in high yield (87%) using a solvent-free microwave-assisted synthesis. The structure shows whole-molecule disorder with occupancies for two orientations (A and B) of 0.4884 (10) and 0.5116 (10), respectively. The thiophene and benzothiazole rings are almost planar and make dihedral angles of 10.02 (18) and 12.54 (19)° for orientations A and B, respectively. Slipped π–π stacking between the aromatic rings, together with C—H...π, C—H...S and C—H...N interactions, result in a herringbone motif in the crystal packing.

scholarly journals Crystal structure of the di-Mannich base 4,4′-dichloro-3,3′,5,5′-tetramethyl-2,2′-[imidazolidine-1,3-diylbis(methylene)]diphenol

2015 ◽  
Vol 71 (3) ◽  
pp. 312-314 ◽  
Author(s):  
Augusto Rivera ◽  
Luz Stella Nerio ◽  
Michael Bolte
Keyword(s):  
Mannich Base ◽  
Dihedral Angles ◽  
Microwave Assisted Synthesis ◽  
Aromatic Rings ◽  
Orthorhombic Space Group ◽  
Microwave Assisted ◽  
Compound C ◽  
Hydroxy Groups ◽  
Phenolic Hydroxy ◽  
Rabbit Ears

The title compound, C21H26Cl2N2O2, was prepared in a solvent-free microwave-assisted synthesis, and crystallizes in the orthorhombic space groupPna21. The imidazolidine ring adopts an envelope conformation and its mean plane is almost perpendicular to the two pendant aromatic rings [dihedral angles = 84.61 (9) and 86.54 (9)°]. The molecular structure shows the presence of two intramolecular O—H...N hydrogen bonds between the phenolic hydroxy groups and imidazolidine N atoms. The two 3-chloro-6-hydroxy-2,4-dimethylbenzyl groups are located in acisorientation with respect to the imidazolidine fragment. As a result, the lone pairs of electrons on the N atoms are presumed to be disposed in asynconformation. This is therefore the first example of an exception to the `rabbit-ears' effect in such 2,2′-[imidazolidine-1,3-diylbis(methylene)]diphenol derivatives.

scholarly journals Crystal structure of benzyl 3-(3-methylphenyl)dithiocarbazate

2015 ◽  
Vol 71 (4) ◽  
pp. o233-o234
Author(s):  
NurFadhilah Abdul Aziz ◽  
Enis Nadia Md Yusof ◽  
Thahira Begum S. A. Ravoof ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Specific Interactions ◽  
Aromatic Rings ◽  
Compound C ◽  
Supramolecular Chains

In the title compound, C15H16N2S2, the central CN2S2residue is almost planar (r.m.s. deviation = 0.0354 Å) and forms dihedral angles of 56.02 (4) and 75.52 (4)° with the phenyl and tolyl rings, respectively; the dihedral angle between the aromatic rings is 81.72 (5)°. The conformation about the N—N bond isgauche[C—N—N—C = −117.48 (15)°]. Overall, the molecule has the shape of the letterL. In the crystal packing, supramolecular chains along theaaxis are formed by N—H...S(thione) hydrogen bonds whereby the thione S atom accepts two such bonds. The hydrogen bonding leads to alternating edge-shared eight-membered {...HNCS}2and 10-membered {...HNNH...S}2synthons. The chains are connected into layers by phenyl–tolyl C—H...π interactions; the layers stack along thecaxis with no specific interactions between them.

scholarly journals Crystal structure of 4-[(E)-(4-nitrobenzylidene)amino]phenol

2015 ◽  
Vol 71 (2) ◽  
pp. o113-o114 ◽  
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Aliasghar Jarrahpour ◽  
Edris Ebrahimi ◽  
Orhan Büyükgüngör
Keyword(s):  
Crystal Structure ◽  
Minor Component ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Amino Phenol ◽  
Independent Molecules ◽  
Whole Molecule Disorder

The asymmetric unit of the title compound, C13H10N2O3, contains four independent molecules (I, II, III and IV). Molecule IV shows whole-molecule disorder over two sets of adjacent sites in a 0.669 (10):0.331 (10) ratio. The dihedral angles between the aromatic rings are 32.30 (13)° in molecule I, 2.24 (14)° in II, 41.61 (13)° in III, 5.0 (5)° in IV (major component) and 10.2 (3)° in IV (minor component). In the crystal, molecules are linked into layers lying parallel to (024) by C—H...O and O—H...O interactions. The layers interact by C—H...π and weak aromatic π–π stacking interactions [centroid–centroid distances = 3.8476 (16), 3.725 (3) and 3.733 (5) Å].

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dichloro-1-(4-methylphenyl)ethenyl]-2-(4-methoxyphenyl)diazene

2021 ◽  
Vol 77 (9) ◽  
pp. 965-970
Author(s):  
Namiq Q. Shikhaliyev ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Ayten M. Qacar ◽  
Rizvan K. Askerov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Compound C

The asymmetric unit of the title compound, C16H14Cl2N2O, comprises two similar molecules, A and B, in which the dihedral angles between the two aromatic rings are 70.1 (3) and 73.2 (2)°, respectively. The crystal structure features short C—H...Cl and C—H...O contacts and C—H...π and van der Waals interactions. The title compound was refined as a two-component non-merohedral twin, BASF 0.1076 (5). The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H...H (38.2% for molecule A; 36.0% for molecule B), Cl...H/H...Cl (24.6% for molecule A; 26.7% for molecule B) and C...H/H...C (20.0% for molecule A; 20.2% for molecule B) interactions are the most important contributors to the crystal packing.

scholarly journals Crystal structure ofN-[(naphthalen-1-yl)carbamothioyl]cyclohexanecarboxamide

2015 ◽  
Vol 71 (7) ◽  
pp. o508-o509 ◽  
Author(s):  
G. Vimala ◽  
J. Haribabu ◽  
S. Aishwarya ◽  
R. Karvembu ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Minor Component ◽  
Chair Conformation ◽  
Ring System ◽  
Dihedral Angles ◽  
Equatorial Orientation ◽  
Stacking Interactions ◽  
Compound C ◽  
Naphthyl Ring ◽  
Whole Molecule Disorder

The title compound, C18H20N2OS, displays whole-molecule disorder over two adjacent sets of sites with an occupancy ratio of 0.630 (11):0.370 (11). In each disorder component, the cyclohexyl ring shows a chair conformation with the exocyclic C—C bond in an equatorial orientation. The dihedral angles between the cyclohexyl ring (all atoms) and the naphthyl ring system are 36.9 (6) for the major component and 20.7 (12)° for the minor component. Each component features an intramolecular N—H...O hydrogen bond, which closes anS(5) ring. In the crystal, inversion dimers linked by pairs of N—H...S hydrogen bonds generateR22(8) loops for both components. Aromatic π–π stacking interactions [shortest centroid–centroid separation = 3.593 (9) Å] and a C—H...π interaction are also observed.

scholarly journals Crystal structure of 2,3-bis(4-methylphenyl)benzo[g]quinoxaline

2018 ◽  
Vol 74 (4) ◽  
pp. 548-550
Author(s):  
Young-Inn Kim ◽  
Seong-Jae Yun ◽  
Sung Kwon Kang
Keyword(s):  
Crystal Structure ◽  
Rotation Axis ◽  
Ring System ◽  
Dihedral Angles ◽  
Aromatic Rings ◽  
Light Emitting ◽  
Light Emitting Devices ◽  
Compound C ◽  
Organic Light ◽  
Phenyl Rings

The title compound, C26H20N2, was obtained during a search for new π-extended ligands with the potential to generate efficient phosphors with iridium(III) for organic light-emitting devices (OLEDs). The benzoquinoxaline ring system is almost planar (r.m.s. deviation = 0.076 Å). A pseudo-twofold rotation axis runs through the midpoints of the C2—C3 and C9—C10 bonds. The two phenyl rings are twisted relative to the benzoquinoxaline ring system, making dihedral angles of 53.91 (4) and 36.86 (6)°. In the crystal, C—H...π (arene) interactions link the molecules, but no π–π interactions between aromatic rings are observed.

scholarly journals Crystal structure analysis of ethyl 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

2020 ◽  
Vol 76 (8) ◽  
pp. 1209-1212
Author(s):  
H. Surya Prakash Rao ◽  
Ramalingam Gunasundari ◽  
Jayaraman Muthukumaran
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Structure Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Crystal Structure Analysis ◽  
Dihedral Angles ◽  
Pyridine Moiety ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C24H23N3O3S, the dihedral angle between the fused pyrazole and pyridine rings is 1.76 (7)°. The benzene and methoxy phenyl rings make dihedral angles of 44.8 (5) and 63.86 (5)°, respectively, with the pyrazolo[3,4-b] pyridine moiety. An intramolecular short S...O contact [3.215 (2) Å] is observed. The crystal packing features C—H...π interactions.

5-Nitrosalicylaldehyde (2-hydroxybenzoyl)hydrazone

2006 ◽  
Vol 62 (7) ◽  
pp. o3026-o3027 ◽  
Author(s):  
Hong-Mei Xu ◽  
Shi-Xiong Liu
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Compound C ◽  
Π Stacking

The molecule of the title compound, C14H11N3O5, is approximately planar, the dihedral angles between the two aromatic rings being 4.63 (7)°. O—H...N, N—H...O and O—H...O hydrogen bonds and π–π stacking interactions help to consolidate the crystal packing.

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 Crystal structure of 2,2′-({[2-(tritylsulfanyl)benzyl]azanediyl}bis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)

2014 ◽  
Vol 70 (9) ◽  
pp. o895-o896
Author(s):  
Ulrich Flörke ◽  
Adam Neuba ◽  
Jochen Ortmeyer ◽  
Gerald Henkel
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Bond Lengths ◽  
Compound C

In the structure of the title compound, C46H37N3O4S, the planes of the two isoindoline units make a dihedral angle of 77.86 (3)°. The dihedral angles between the benzyl plane and the isoindoline units are 79.56 (4) and 3.74 (9)°. The geometry at the S atom shows a short [1.7748 (17) Å] S—Cbenzyland a long [1.8820 (15) Å] S—Ctritylbond and the C—S—C angle is 108.40 (7)°. N—C bond lengths around the azane N atom are in the range 1.454 (2)–1.463 (2) Å. he crystal packing exhibts two rather `non-classical' C—H...O hydrogen bonds that result in stacking of the molecules along theaas well as thebaxis and give rise to columnar sub-structures.

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