scholarly journals A new monoclinic polymorph ofN-(3-methylphenyl)ethoxycarbothioamide: crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (12) ◽  
pp. 1889-1897 ◽  
Author(s):  
Mukesh M. Jotani ◽  
Chien Ing Yeo ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Centroid Distance ◽  
Independent Molecules ◽  
Dimeric Aggregates

The title compound, C10H13NOS, is a second monoclinic polymorph (space groupP21/c,Z′ = 2) of the previously reportedC2/c(Z= 1) polymorph [Tadbuppa & Tiekink (2005).Z. Kristallogr. New Cryst. Struct.220, 395–396]. Two independent molecules comprise the asymmetric unit of the new polymorph and each of these exists as a thioamide–thione tautomer. In each molecule, the central CNOS chromophore is strictly planar [r.m.s. deviations = 0.0003 and 0.0015 Å] and forms dihedral angles of 6.17 (5) and 20.78 (5)° with the N-bound 3-tolyl rings, thereby representing the major difference between the molecules. The thione-S and thioamide-N—H atoms aresynin each molecule and this facilitates the formation of an eight-membered thioamide {...SCNH}2synthon between them; the dimeric aggregates are consolidated by pairwise 3-tolyl-C—H...S interactions. In the extended structure, supramolecular layers parallel to (102) are formedviaa combination of 3-tolyl-C—H...π(3-tolyl) and weak π–π interactions [inter-centroid distance between 3-tolyl rings = 3.8535 (12) Å]. An analysis of the Hirshfeld surfaces calculated for both polymorphs reveals the near equivalence of one of the independent molecules of theP21/cform to that in theC2/cform.

scholarly journals 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1H-1,2,4-triazole-5(4H)-thione

2012 ◽  
Vol 68 (6) ◽  
pp. o1674-o1674 ◽  
Author(s):  
Xin Wu ◽  
Cai-Xia Yuan ◽  
Ling Ma ◽  
Kai-Lu Zhai ◽  
Miao-Li Zhu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C12H13BrN4OS, contains two independent molecules in which the dihedral angles between the triazole and benzene rings are 2.9 (3) and 7.5 (3)°. The thione group is of the form R 2C=S. An intramolecular O—H...N hydrogen bond occurs in each molecule. The crystal structure features weak N—H...S interactions and π–π stacking of the benzene rings [centroid–centroid distance = 3.667 (3) Å].

scholarly journals Crystal structure of 2,3′-bipyridine-2′,6′-dicarbonitrile

2018 ◽  
Vol 74 (9) ◽  
pp. 1272-1275 ◽  
Author(s):  
Seoulgi Jung ◽  
Ki-Min Park ◽  
Jinho Kim ◽  
Youngjin Kang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Triple Bond ◽  
Dihedral Angles ◽  
Supramolecular Framework ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The title compound, C12H6N4, crystallizes with four independent molecules (A, B, C and D) in the asymmetric unit. The dihedral angles between the two pyridine rings in each molecule are 25.25 (8)° in A, 5.51 (9)° in B, 11.11 (9)° in C and 16.24 (8)° in D. In the crystal, molecules A and B are linked by C—H...N hydrogen bonds to form layers extending parallel to the ab plane, while molecules C and D are linked by C—H...N hydrogen bonds forming –C–D–C–D– chains propagating along the b-axis direction. The layers and the chains are stacked alternately along the c axis through offset π–π and C[triple-bond]N...π [N-to-pyridine-centroid distance = 3.882 (2) Å] interactions, resulting in the formation of a supramolecular framework.

scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thiophen-2-ylmethylidene)isoxazol-5(4H)-one

2021 ◽  
Vol 77 (4) ◽  
pp. 378-382
Author(s):  
Rima Laroum ◽  
Assia Benouatas ◽  
Noudjoud Hamdouni ◽  
Wissame Zemamouche ◽  
Ali Boudjada ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Independent Molecules

The title compound, C9H7NO2S crystallizes with two independent molecules (A and B) in the asymmetric unit with Z = 8. Both molecules are almost planar with a dihedral angle between the isoxazole and thiophen rings of 3.67 (2)° in molecule A and 10.00 (1) ° in molecule B. The packing of molecules A and B is of an ABAB... type along the b-axis direction, the configuration about the C=C bond is Z. In the crystal, the presence of C—H...O, C—H... N and π–π interactions [centroid–centroid distances of 3.701 (2) and 3.766 (2) Å] link the molecules into a three-dimensional architecture. An analysis of Hirshfeld surfaces shows the importance of C—H...O and C—H...N hydrogen bonds in the packing mechanism of the crystalline structure.

scholarly journals 6-(Hex-5-enyloxy)naphthalene-2-carboxylic acid

2014 ◽  
Vol 70 (6) ◽  
pp. o696-o697
Author(s):  
Md. Lutfor Rahman ◽  
H. T. Srinivasa ◽  
Mashitah Mohd. Yusoff ◽  
Huey Chong Kwong ◽  
Ching Kheng Quah
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Carbonyl Groups ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H18O3, comprises three independent molecules with similar geometries. In each molecule, the carbonyl group is twisted away from the napthalene ring system, making dihedral angles of 1.0 (2), 1.05 (19)° and 1.5 (2)°. The butene group in all three molecules are disordered over two sets of sites, with a refined occupancy ratio of 0.664 (6):0.336 (6). In the crystal, molecules are oriented with respect to their carbonyl groups, forming head-to-head dimersviaO—H...O hydrogen bonds. Adjacent dimers are further interconnected by C—H...O hydrogen bonds into chains along thea-axis direction. The crystal structure is further stabilized by weak C—H...π interactions.

scholarly journals 6,7-Dimethoxy-2,4-diphenylquinoline

2014 ◽  
Vol 70 (2) ◽  
pp. o165-o165
Author(s):  
M. Prabhuswamy ◽  
S. Madan Kumar ◽  
T. R. Swaroop ◽  
K. S. Rangappa ◽  
N. K. Lokanath
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Phenyl Rings ◽  
Independent Molecules ◽  
Dimeric Aggregates

In the title structure of the title compound, C23H19NO2, two conformationally similar molecules (AandB) comprise the asymmetric unit. The dihedral angle between phenyl rings bridged by the quinoline moiety are 76.25 (8)° in moleculeAand 70.39 (9)° in moleculeB. In the crystal, the independent molecules are connected by C—H...O hydrogen bonds and the resulting dimeric aggregates are linked by π–π [inter-centroid distance = 3.7370 (8) Å] and C—H...π interactions, forming a three-dimensional architecture.

scholarly journals Crystal structure of 1,3-bis(4-hexyl-5-iodothiophen-2-yl)-4,5,6,7-tetrahydro-2-benzothiophene

2014 ◽  
Vol 70 (10) ◽  
pp. o1133-o1134
Author(s):  
Julian Linshoeft ◽  
Christian Näther ◽  
Anne Staubitz
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

In the crystal structure of the title compound, C28H36I2S3, a terthiophene monomer, the central thiophene unit is arrangedanti-coplanar to the two outer thiophene rings. There are two crystallographically independent molecules in the asymmetric unit, which show different conformations. In one molecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7 (3) and 3.47 (3)°, whereas these values are 4.2 (3) and 11.3 (3)° for the second molecule. Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety. Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two molecules.

scholarly journals 4-Chloro-N-methylbenzamide

2012 ◽  
Vol 68 (4) ◽  
pp. o937-o937
Author(s):  
Juan Yuan ◽  
Yan-Ju Liu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Amide Group ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

There are two molecules in the asymmetric unit of the title compound, C8H8ClNO, which are linked in the crystal structureviaN—H...O hydrogen bonds into chains along thebaxis. C—H...O contacts also occur. The benzene ring makes dihedral angles of 5.9 (1) and 16.7 (1)°with the attached amide group in the two independent molecules.

scholarly journals Crystal structure of 2-[(E)-2-(2-chlorobenzylidene)hydrazin-1-yl]-4-phenyl-1,3-thiazole

2014 ◽  
Vol 70 (9) ◽  
pp. o907-o908 ◽  
Author(s):  
Joel T. Mague ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Alaa A. Hassan ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Thiazole Ring ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Supramolecular Chains

The asymmetric unit of the title compound, C16H12ClN3S, contains two independent molecules whose conformations differ primarily in the orientations of the phenyl and chlorobenzene rings with respect to the thiazole ring. In the first molecule, the dihedral angles are 3.0 (1) and 9.2 (1)°, respectively, for the phenyl ring and the chlorobenzene ring, while in the second molecule, the corresponding angles are 18.6 (1) and 23.4 (1)°. In the crystal, the two independent molecules are associatedviacomplementary N—H...N hydrogen bonds into a dimer. These dimers are associated through weak C—H...Cl and C—H...S interactions into supramolecular chains propagating along thea-axis direction.

scholarly journals 1-(4-tert-Butylbenzyl)pyrimidine-2,4(1H,3H)-dione

2012 ◽  
Vol 68 (4) ◽  
pp. o1047-o1047
Author(s):  
Hong-Sheng Wang ◽  
Gong-Chun Li
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Methyl Groups ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the title compound, C15H18N2O2, contains two independent molecules with essentially identical geometries and conformations. The dihedral angles between the benzene and pyrimidine rings in the two molecules are 89.96 (11) and 73.91 (11)°. The six methyl groups are disordered over two sets of sites, with site occupancies of 0.545 (4):0.455 (4) and 0.542 (7):0.458 (7) in the two molecules. The crystal structure is stabilized by N—H...O hydrogen bonds.

scholarly journals Crystal structure of 5-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-6-methylcyclohex-2-en-1-one

2015 ◽  
Vol 71 (1) ◽  
pp. 16-18
Author(s):  
S. Sathya ◽  
D. Reuben Jonathan ◽  
J. Sidharthan ◽  
R. Vasanthi ◽  
G. Usha
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Title Compound ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Benzene Rings ◽  
Independent Molecules

The title compound, C27H26O3, crystallized with two independent molecules (AandB) in the asymmetric unit. In moleculeA, the plane of the central benzene ring forms dihedral angles of 75.78 (14) and 52.75 (16)° with that of the terminal benzene rings, and the dihedral angle between the planes of the terminal benzene rings is 51.49 (17)°. The corresponding values for moleculeBare 75.18 (14), 58.11 (16) and 47.91 (16)°, respectively. The cyclohexene ring adopts an envelope conformation in both molecules, with the C atom to which is attached the central benzene ring as the flap. The crystal packing, is stabilized by C—H...π interactions.

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