4-Cyano-3,5-bis(phenyl)pyrazole

The asymmetric unit of the title compound, C11H12BrClN2OS, consists of two crystallographically independent molecules. In each molecule, the butanoylthiourea unit is nearly planar, with maximum deviations of 0.1292 (19) and 0.3352 (18) Å from the mean plane defined by nine non-H atoms, and is twisted relative to the terminal benzene ring with dihedral angles of 69.26 (7) and 82.41 (7)°. An intramolecular N—H...O hydrogen bond generates anS(6) ring motif in each butanoylthiourea unit. In the crystal, N—H...O hydrogen bonds link the two independent molecules together, forming anR22(12) ring motif. The molecules are further connected into a tape along thecaxisviaN—H...S and C—H...S hydrogen bonds.

Download Full-text

2,4-Dibromo-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone

IUCrData ◽

10.1107/s2414314618003887 ◽

2018 ◽

Vol 3 (3) ◽

Cited By ~ 1

Author(s):

Tarun Kumar Pal ◽

Md Dulal Hossain ◽

Md Chanmiya Sheikh ◽

Ryuta Miyatake ◽

Md Ashraful Alam

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonds ◽

Title Compound ◽

Dihedral Angles ◽

Asymmetric Unit ◽

Compound C ◽

Benzene Rings ◽

Independent Molecules ◽

Ring Motif

The new bromo-substituted title compound, C14H11Br2NO2, was synthesized by the condensation of 3,5-dibromosalicylaldehyde and 2-amino-4-methyl phenol. The asymmetric unit consists of two crystallographically independent molecules (AandB), which are related to each other by a pseudo-inversion centre. Both molecules are almost planar; dihedral angles between the two benzene rings are 11.40 (11)° forAand 3.05 (12)° forB. In each molecule, there is an intramolecular N—H...O hydrogen bond with anS(6) ring motif. In the crystal, two independent molecules are linked by O—H...O hydrogen bonds, forming a pseudo-inversionA–Bdimer.

Download Full-text

4-Iodo-N-(o-tolylsulfonyl)benzamide

IUCrData ◽

10.1107/s2414314616020307 ◽

2017 ◽

Vol 2 (1) ◽

Author(s):

S. Naveen ◽

E. Suresha ◽

A. G. Sudha ◽

N. K. Lokanath ◽

P. A. Suchetan ◽

...

Keyword(s):

Hydrogen Bonds ◽

Dihedral Angle ◽

Title Compound ◽

Supramolecular Architecture ◽

Asymmetric Unit ◽

One Dimensional ◽

Compound C ◽

Independent Molecules ◽

Ring Motif

The title compound, C14H12INO3S, crystallizes with two independent molecules (AandB) in the asymmetric unit. The dihedral angle between the two aryl rings is 83.1 (4)° in moleculeAand 79.8 (4)° in moleculeB. In the crystal, the two molecules are linked by a pair of N—H...O hydrogen bonds, forming anA–Bdimer with anR22(8) ring motif. The dimer is further strengthened by a pair of C—H...O hydrogen bonds with anR22(14) motif. Another pair of C—H...O interactions assembles these dimers along the diagonal of thebcplane, forming ribbons. Adjacent ribbons are connected by C—H...πarylinteractions between theAmolecules, and thus the overall supramolecular architecture is one-dimensional.

Download Full-text

2-(6-Methyl-1-benzofuran-3-yl)acetic acid

IUCrData ◽

10.1107/s2414314616014346 ◽

2016 ◽

Vol 1 (9) ◽

Author(s):

N. Ramprasad ◽

K. V. Arjuna Gowda ◽

Ramakrishna Gowda ◽

Mahantesha Basanagouda ◽

K. S. Kantharaj ◽

...

Keyword(s):

Acetic Acid ◽

Hydrogen Bonds ◽

Title Compound ◽

Asymmetric Unit ◽

Hydrogen Atoms ◽

Π Interactions ◽

Compound C ◽

Independent Molecules ◽

Ring Motif

The asymmetric unit of the title compound, C11H10O3, contains two crystallographically independent molecules (AandB) with nearly matching conformations. Both molecules are almost planar [r.m.s. overlay fit for the non-hydrogen atoms = 0.011 (1) Å] and in each molecule there is a short intramolecular C—H...O contact. In both molecules, the OH group of the acetic acid residue occupies a position approximately antiperiplanar to the C atom of the heterocycle. In the crystal, the two molecules are linked by a pair of O—H...O hydrogen bonds, enclosing anR22(8) ring motif and forming anA–Bdimer. The dimers are linked by C—H...π interactions, forming columns along the [010] direction.

Download Full-text

Crystal structure of benzyl (E)-2-(3,4-dimethoxybenzylidene)hydrazine-1-carbodithioate

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s205698901500095x ◽

2015 ◽

Vol 71 (2) ◽

pp. 238-240 ◽

Cited By ~ 2

Author(s):

Yew-Fung Tan ◽

Mohammed Khaled bin Break ◽

M. Ibrahim M. Tahir ◽

Teng-Jin Khoo

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Dihedral Angle ◽

Title Compound ◽

Condensation Reaction ◽

Asymmetric Unit ◽

Π Interactions ◽

Compound C ◽

Independent Molecules ◽

Ring Motif

The title compound, C17H18N2O2S2, synthesizedviaa condensation reaction betweenS-benzyl dithiocarbazate and 3,4-dimethoxybenzaldehyde, crystallized with two independent molecules (AandB) in the asymmetric unit. Both molecules have an L-shape but differ in the orientation of the benzyl ring with respect to the 3,4-dimethoxybenzylidine ring, this dihedral angle is 65.59 (8)° in moleculeAand 73.10 (8)° in moleculeB. In the crystal, theAandBmolecules are linkedviapairs of N—H...S hydrogen bonds, forming dimers with anR22(8) ring motif. The dimers are linkedviapairs of C—H...O hydrogen bonds, giving inversion dimers of dimers. These units are linked by C—H...π interactions, forming ribbons propagating in the [100] direction.

Download Full-text

(10-Ethyl-10H-phenothiazine-3,7-diyl)bis(p-tolylmethanone)

IUCrData ◽

10.1107/s2414314616018381 ◽

2016 ◽

Vol 1 (11) ◽

Author(s):

Karunakaran Hemanathan ◽

Mahalingam Ravivarma ◽

Chinnadurai Satheeshkumar ◽

Perumal Rajakumar ◽

K. Sakthi Murugesan

Keyword(s):

Hydrogen Bonds ◽

Title Compound ◽

Dihedral Angles ◽

Asymmetric Unit ◽

Π Interactions ◽

Compound C ◽

Benzene Rings ◽

Independent Molecules ◽

Ring Motif

The title compound, C30H25NO2S, crystallizes with two independent molecules (AandB) having similar conformations in the asymmetric unit. Both phenothiazine units have a butterfly structure; the dihedral angles between the planes of the benzene rings are 17.95 (13) and 12.65 (14)° for moleculesAandB, respectively. In the crystal, theBmolecules are linked by pairs of C—H...O hydrogen bonds, forming inversion dimers with anR22(10) ring motif. TheAmolecules are linked by C—H...π interactions. Layers ofAmolecules and layers ofBmolecules are linked by a second C—H...π interaction, formingA–B–B–Aslabs, which stack back-to-back and lie parallel to thebcplane.

Download Full-text

Crystal structure ofS-hexyl (E)-3-(2-hydroxybenzylidene)dithiocarbazate

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989016001857 ◽

2016 ◽

Vol 72 (3) ◽

pp. 290-292 ◽

Cited By ~ 1

Author(s):

M. S. Begum ◽

M. B. H. Howlader ◽

M. C. Sheikh ◽

R. Miyatake ◽

E. Zangrando

Keyword(s):

Crystal Structure ◽

Hydrogen Bond ◽

Hydrogen Bonds ◽

Title Compound ◽

Asymmetric Unit ◽

Compound C ◽

Independent Molecules ◽

Ring Motif

The title compound, C14H20N2OS2[systematic name:S-hexyl (E)-2-(2-hydroxybenzylidene)hydrazine-1-carbodithioate], crystallizes with four independent molecules (A–D) in the asymmetric unit. All four molecules adopt anEconformation with respect to the C=N bond of the benzylidene moiety and have an intramolecular O—H...N hydrogen bond generating anS(6) ring motif. In the crystal, theAandDmolecules are connected by a pair N—H...S hydrogen bonds, forming a dimer with anR22(8) ring motif. In the case of moleculesBandC, they are linked to themselves by pairs of N—H...S hydrogen bonds, formingB–BandC–Cinversion dimers withR22(8) ring motifs.

Download Full-text

3-Benzyl-5,5-diphenylimidazolidine-2,4-dione

IUCrData ◽

10.1107/s2414314617018326 ◽

2018 ◽

Vol 3 (1) ◽

Cited By ~ 1

Author(s):

Walid Guerrab ◽

Rachida Akrad ◽

Mhammed Ansar ◽

Jamal Taoufik ◽

Joel T. Mague ◽

...

Keyword(s):

Hydrogen Bonds ◽

Title Compound ◽

Asymmetric Unit ◽

Π Interactions ◽

Compound C ◽

Independent Molecules ◽

Corrugated Sheets ◽

Benzyl Substituent

The asymmetric unit of the title compound, C22H18N2O2, consists of two independent molecules differing primarily in the orientation of the benzyl substituent. The two independent molecules are associated through complementary C—H...π interactions and are elaborated into corrugated sheets by paired N—H...O and C—H...O hydrogen bonds. Additional C—H...O hydrogen bonds bind the sheets together.

Download Full-text

MethylN-hydroxy-N-(2-methylphenyl)carbamate

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536813000421 ◽

2013 ◽

Vol 69 (2) ◽

pp. o230-o230

Author(s):

Binbin Zhang ◽

Yifeng Wang ◽

Kun Dong ◽

Danqian Xu

Keyword(s):

Hydrogen Bonds ◽

Benzene Ring ◽

Title Compound ◽

Dihedral Angles ◽

Asymmetric Unit ◽

Compound C ◽

The Mean ◽

Independent Molecules

There are three independent molecules in the asymmetric unit of the title compound, C9H11NO3, which are connected by O—H...O hydrogen bonds, forming anR33(15) ring. The dihedral angles between the planes of the benzene and amide groups are 75.16 (3), 71.47 (3) and 70.56 (3)°. The hydroxy O atom lies 0.912 (3), 1.172 (2) and 1.339 (2) Å from the mean plane of the corresponding benzene ring in the three molecules.

Download Full-text

Crystal structure of 3-amino-5,5-dimethyl-2-[(E)-2-nitroethenyl]cyclohex-2-en-1-one

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536814023009 ◽

2014 ◽

Vol 70 (11) ◽

pp. 379-381

Author(s):

Brigita Vigante ◽

Dmitrijs Stepanovs ◽

Andrejs Pelss ◽

Anatoly Mishnev

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Title Compound ◽

Asymmetric Unit ◽

Envelope Conformation ◽

Compound C ◽

The Mean ◽

Independent Molecules

The asymmetric unit of the title compound, C10H14N2O3, contains two independent molecules with similar conformations. In the both molecules, the cyclohexene rings adopt the same envelope conformation with the flap C atoms lying 0.658 (3) and 0.668 (3) Å from the mean planes formed by the remaining atoms. In the crystal, adjacent molecules are connectedviaN—H...O hydrogen bonds and weak C—H...O interactions, forming supramolecular layers parallel to (-101).

Download Full-text