scholarly journals Crystal structure of a new polymorph of di(thiophen-3-yl) ketone

2017 ◽  
Vol 73 (10) ◽  
pp. 1560-1562
Author(s):  
Jörg Hübscher ◽  
André U. Augustin ◽  
Wilhelm Seichter ◽  
Edwin Weber
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Π Interactions ◽  
Compound C

The crystal structure of the title compound, C9H6OS2, represents a new polymorph. The crystal structure was solved in the orthorhombic space groupPbcnwith one half of the molecule in the asymmetric unit. The thiophene rings are perfectly planar and twisted with respect to each other, showing the molecule to be in an S,O-trans/S,O-transconformation. In the crystal, C—H...O hydrogen bonds connect the molecules into layers extending parallel to theabplane. The crystal structure also features π–π interactions.

scholarly journals Crystal structure ofN-(quinolin-6-yl)hydroxylamine

2014 ◽  
Vol 70 (11) ◽  
pp. 322-324 ◽  
Author(s):  
Anuruddha Rajapakse ◽  
Roman Hillebrand ◽  
Sarah M. Lewis ◽  
Zachary D. Parsons ◽  
Charles L. Barnes ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules ◽  
A Minor

The title compound, C9H8N2O, crystallized with four independent molecules in the asymmetric unit. The four molecules are linkedviaone O—H...N and two N—H...N hydrogen bonds, forming a tetramer-like unit. In the crystal, molecules are further linked by O—H...N and N—H...O hydrogen bonds forming layers parallel to (001). These layers are linkedviaC—H...O hydrogen bonds and a number of weak C—H...π interactions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a minor twin component of 0.319.

scholarly journals Crystal structure of methyl 1,3-benzoxazole-2-carboxylate

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Alexandre Poirot ◽  
Nathalie Saffon-Merceron ◽  
Nadine Leygue ◽  
Eric Benoist ◽  
Suzanne Fery-Forgues
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Space Group ◽  
Π Interactions ◽  
Compound C ◽  
Planar Molecules

The title compound, C9H7NO3, crystallizes in the monoclinic (P21) space group. In the crystal, the almost planar molecules display a flattened herringbone arrangement. Stacking molecules are slipped in the lengthwise and widthwise directions and are linked by π–π interactions [d(Cg...Cg = 3.6640 (11) Å]. The structure is characterized by strong C—H...N and weak C—H...O hydrogen bonds, and further stabilized by C–O...π interactions.

scholarly journals Crystal structure of 2-methyl-4-[(thiophen-2-yl)methylidene]-1,3-oxazol-5(4H)-one

2015 ◽  
Vol 71 (2) ◽  
pp. o123-o124 ◽  
Author(s):  
Preetika Sharma ◽  
K. N. Subbulakshmi ◽  
B. Narayana ◽  
K. Byrappa ◽  
Rajni Kant
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules ◽  
The Individual

The asymmetric unit of the title compound, C9H7NO2S, contains two crystallographically independent molecules (AandB). Both molecules are almost planar [maximum deviations = 0.047 (1) and 0.090 (1) Å, respectively, for the S atoms] with the oxazole and thiophene rings being inclined to one another by 2.65 (16)° in moleculeAand by 4.55 (15)° in moleculeB. In the crystal, the individual molecules are linkedviaC—H...O hydrogen bonds, forming –A–B–A–B– chains along the [10-1] direction. The chains are linkedviaC—H...π and π–π interactions [intercentroid distances = 3.767 (2) and 3.867 (2) Å] involving inversion-related oxazole and thiophene rings in both molecules, forming a three-dimensional structure.

scholarly journals Crystal structure of 1-(2,4-dimethylphenyl)-2-(4-trimethylsilyl-1H-1,2,3-triazol-1-yl)ethanone

2014 ◽  
Vol 70 (12) ◽  
pp. o1253-o1253
Author(s):  
G. B. Venkatesh ◽  
H. Nagarajaiah ◽  
N. L. Prasad ◽  
S. HariPrasad ◽  
Noor Shahina Begum
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C

The asymmetric unit of the title compound, C15H21N3OSi, contains two molecules with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.163 Å). The dihedral angles between the planes of the 1,2,3-triazole and 2,4-dimethylbenzene rings are 27.0 (3) and 19.5 (3)°. In the crystal, molecules are linked by very weak C—H...O and C—H...N hydrogen bonds to generate [100] chains. The chains are cross-linked by C—H...π interactions.

scholarly journals Crystal structure of 1′-ethylspiro[chroman-4,4′-imidazolidine]-2′,5′-dione: a hydantoine derivative

2015 ◽  
Vol 71 (10) ◽  
pp. o705-o706
Author(s):  
S. B. Benaka Prasad ◽  
S. Naveen ◽  
M. Madaiah ◽  
N. K. Lokanath ◽  
Ismail Warad ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
The Mean ◽  
The Individual

The title compound, C13H13N2O3, a hydantoin derivative, crystallized with two molecules (AandB) in an asymmetric unit. In moleculeA, the imidazolidine ring is twisted about the C—N bond involving the spiro C atom, while in moleculeBthis ring is flat (r.m.s. deviation = 0.010 Å). The pyran rings in both molecules have distorted half-chair conformations. The mean plane of the imidazolidine ring is inclined to the aromatic ring of the chroman unit by 79.71 (11)° in moleculeAand 82.83 (12)° in moleculeB. In the crystal, pairs of N—H...O hydrogen bonds link the individual molecules to formA–AandB–Binversion dimers. The dimers are linkedviaN—H...O and C—H...O hydrogen bonds, forming sheets lying parallel to thebcplane,viz.(011). Within the sheets, theAandBmolecules are linked by C—H...π interactions.

scholarly journals 2,5-Dimethylanilinium 4-hydroxybenzoate–2,5-dimethylaniline–4-hydroxybenzoic acid (1/1/1)

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
A. Mani ◽  
K. Rajesh ◽  
P. Praveen Kumar ◽  
G. Chakkaravarthi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Hydroxybenzoic Acid ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Dimensional Network

The asymmetric unit of the title compound, C8H12N+·C7H5O3 −·C8H11N·C7H6O3, contains a 2,5-dimethylanilinium cation, 4-hydroxybenzoate anion and neutral 2,5-dimethylaniline and 4-hydroxybenzoic acid molecules. The components are connected by N—H...O, O—H...O and N—H...N hydrogen bonds, which generate R 2 2(8), R 4 4(20) and R 4 4(24) loops, as part of a three-dimensional network. The crystal structure also features weak C—H...π interactions.

scholarly journals Crystal structure of (E)-N1-[(anthracen-9-yl)methylidene]-N4-phenylbenzene-1,4-diamine

2017 ◽  
Vol 73 (2) ◽  
pp. 137-140
Author(s):  
Md. Serajul Haque Faizi ◽  
Ashanul Haque ◽  
Musheer Ahmad ◽  
Irina A. Golenya
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Condensation Reaction ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules

The title compound, C27H20N2, a Schiff base synthesizedviaa condensation reaction between anthracene-9-carbaldehyde andN-phenyl-p-phenylenediamine, crystallizes with three independent molecules in the asymmetric unit. The three molecules have slightly varying overall conformations, all havingtransconformations with respect to the C=N bond. In the crystal, the packing features N—H...N hydrogen bonds, which connect molecules into chains extending along thec-axis direction, interlinked by C—H...π interactions (minimum H...Cg= 2.65 Å) into sheets lying parallel to (001).

scholarly journals 2-[(4-Methoxy-2-nitrophenyl)iminomethyl]phenol

2012 ◽  
Vol 68 (8) ◽  
pp. o2445-o2446 ◽  
Author(s):  
Aliakbar Dehno Khalaji ◽  
Mahsa Nikookar ◽  
Karla Fejfarová ◽  
Michal Dušek
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules

The crystal structure of the title compound, C14H12N2O4, contains four crystallographically independent molecules in the asymmetric unit. All the molecules have similar conformations; the dihedral angles between the aromatic rings are 33.1 (1), 33.76 (9), 31.41 (9) and 32.56 (10)°. Intramolecular O—H...N hydrogen bonds formS(6) ring motifs in each molecule. In the crystal, there are two pairs of pseudo-inversion-related molecules. Along thecaxis, molecules are stacked with π–π interactions between the 2-hydroxyphenyl and 4-methoxy-2-nitrophenyl rings [centroid–centroid distances = 3.5441 (12)–3.7698 (12) Å].

scholarly journals 8-Methoxy-3-methyl-3,4-dihydro-2H-1,3-benzoxazine

2013 ◽  
Vol 69 (11) ◽  
pp. o1619-o1619
Author(s):  
Jing Zhu ◽  
Xiang-Xiang Yang ◽  
Long-Yu Xu ◽  
Zhi-Dong Ren ◽  
Ling-Bo Qu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Chair Conformation ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules

The title compound, C10H13NO2, crystallizes with two crystallographically independent molecules of similar geometry in the asymmetric unit; the six-membered oxazine rings adopts a half-chair conformation. Neither hydrogen bonds nor π–π interactions are observed in the crystal structure.

scholarly journals Crystal structure of (E)-N-{[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methylidene}hydroxylamine

2014 ◽  
Vol 70 (11) ◽  
pp. o1216-o1217
Author(s):  
Joel T. Mague ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Talaat I. El-Emary ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyrazole Ring ◽  
Dihedral Angles ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C

The title compound, C15H14N4O, crystallizes with two molecules in the asymmetric unit with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.175 Å). In the first molecule, the dihedral angles between the planes of the central pyrazole ring and the pendant phenyl and pyrrole rings are 42.69 (8) and 51.88 (6)°, respectively, with corresponding angles of 54.49 (7) and 49.61 (9)°, respectively, in the second molecule. In the crystal, the two molecules, together with their inversion-symmetry counterparts, are linked into tetramers by O—H...N hydrogen bonds. The tetramers form layers parallel to (211) through pairwise C—H...π interactions.

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