scholarly journals (1-Adamantyl){4-[(2-chloro-9-isopropyl-9H-purin-6-yl)aminomethyl]phenyl}methanone trichloromethane solvate

2009 ◽  
Vol 65 (6) ◽  
pp. o1268-o1268 ◽  
Author(s):  
Michal Rouchal ◽  
Marek Nečas ◽  
Robert Vícha
Keyword(s):  
Interplanar Distance ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Ring Systems ◽  
Face To Face ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Purine Ring ◽  
Centrosymmetric Dimers

In the title compound, C26H30ClN5O·CHCl3, the purine molecule consists of essentially planar benzene and purine ring systems [maximum deviation 0.010 (4) Å for both ring systems] forming a dihedral angle of 85.52 (9)°. Intermolecular N—H...N hydrogen bonds link adjacent molecules into centrosymmetric dimers. The structure also contains intermolecular C—H...O and C—H...N interactions. The benzene rings form offset face-to-face π–π stacking interactions with an interplanar distance of 3.541 (4) Å and a centroid-to-centroid distance of 4.022 (4) Å.

scholarly journals (3Z)-5-Chloro-3-(hydroxyimino)indolin-2-one

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
Bianca Barreto Martins ◽  
Vanessa Carratu Gervini ◽  
Fabricio Carvalho Pires ◽  
Adailton João Bortoluzzi ◽  
Adriano Bof de Oliveira
Keyword(s):  
Maximum Deviation ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Graph Set ◽  
Centrosymmetric Dimers ◽  
The Ideal

In the title compound, C8H5ClN2O2 (common name: 5-chloroisatin 3-oxime), the molecular structure deviates slightly from the ideal planarity, with a maximum deviation of 0.0478 (8) Å for the non-H atoms. In the crystal, molecules are linked by N—H...O interactions, building centrosymmetric dimers with graph-set motif R 2 2(8). Additionally, the molecules are connected by pairs of O—H...O interactions into chains along [100] with a C(6) motif. The hydrogen-bonded dimers and chains build a two-dimensional network parallel to (100). The packing also features π–π stacking interactions between benzene rings [centroid–centroid distance = 3.748 (2) Å].

scholarly journals Ethyl 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

2014 ◽  
Vol 70 (6) ◽  
pp. o719-o719 ◽  
Author(s):  
Yoshinobu Ishikawa ◽  
Nanako Yoshida
Keyword(s):  
Hydrogen Bonding ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Face To Face ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Translation Symmetry ◽  
Independent Molecules

In the title compound, C13H13NO4, the asymmetric unit contains four independent molecules, each exhibiting an intramolecular N—H...O hydrogen bond. The ethyl group in one of the four molecules is disordered, with a refined occupancy ratio of 0.295 (16):0.705 (16). A face-to-face stacking interaction is found between the benzene rings of the quinoline units of two of the molecules [centroid–centroid distance = 3.541 (2) Å], which are sandwiched by the other two molecules through N—H...O hydrogen bonding. In the crystal, the sandwiched molecules are assembledviastacking interactions along theb-axis direction with their translation-symmetry equivalents [centroid–centroid distance = 3.529 (2) Å], and are further linked through N—H...O hydrogen bonding. The other two molecules are linkedviastacking interactions with their inversion-symmetry equivalents [centroid–centroid distances = 3.512 (3) and 3.716 (4) Å] andviaN—H...O hydrogen bonding.

scholarly journals 6-Bromoquinoline-8-carbonitrile

IUCrData ◽  
2017 ◽  
Vol 2 (7) ◽  
Author(s):  
Ísmail Çelik ◽  
Mehmet Akkurt ◽  
Salih Ökten ◽  
Osman Çakmak ◽  
Cem Cüneyt Ersanlı
Keyword(s):  
Title Compound ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Stacking Interactions ◽  
Quinoline Ring ◽  
Face To Face ◽  
Axis Direction ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C10H5BrN2, the whole molecule is essentially planar (r.m.s. deviation = 0.005 Å). The crystal packing features face-to-face π–π stacking interactions [centroid–centroid distance = 3.755 (3) Å] between the pyridine and benzene rings of the quinoline ring systems of adjacent molecules, along the a-axis direction. Short Br...Br contacts of 3.5908 (12) Å (compared to a van der Waals separation of 3.70 Å) are also observed.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(2-fluorophenyl)-1H-tetrazole-5(4H)-thione

2020 ◽  
Vol 76 (7) ◽  
pp. 1007-1011
Author(s):  
Rizvan K. Askerov ◽  
Abel M. Maharramov ◽  
Ali N. Khalilov ◽  
Mehmet Akkurt ◽  
Anzurat A. Akobirshoeva ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Face To Face ◽  
Compound C ◽  
Benzene Rings ◽  
Centrosymmetric Dimers ◽  
Ring Motif

In the crystal of the title compound, C7H5FN4S, the molecules are non-planar, with dihedral angle formed by least-squares planes of tetrazole and benzene rings of 59.94 (8) °. The crystal packing is formed by N—H...S hydrogen bonds, which link the molecules into centrosymmetric dimers with an R 2 2(8) ring motif, and by the offset face-to-face π–π stacking interactions between the benzene rings, which join the dimers into layers parallel to (100). The Hirshfeld surface analysis shows that the most important contributions to the surface contacts are from N...H/H...N (21.9%), S...H/H...S (21.1%), H...H (14.6%), F...H/H...F (11.8%) and C...H/H...C (9.5%) interactions.

scholarly journals Crystal structure of 2-[2-(2,5-dichlorobenzyloxy)-2-(furan-2-yl)ethyl]-2H-indazole

2016 ◽  
Vol 72 (10) ◽  
pp. 1377-1379
Author(s):  
Özden Özel Güven ◽  
Gökhan Türk ◽  
Philip D. F. Adler ◽  
Simon J. Coles ◽  
Tuncer Hökelek
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Ring System ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Graph Set ◽  
Centrosymmetric Dimers

In the title compound, C20H16Cl2N2O2, the indazole ring system is approximately planar [maximum deviation = 0.033 (1) Å], its mean plane is oriented at dihedral angles of 25.04 (4) and 5.10 (4)° to the furan and benzene rings, respectively. In the crystal, pairs of C—Hind...Obo(ind = indazole and bo = benzyloxy) hydrogen bonds link the molecules into centrosymmetric dimers with graph-set motifR22(12). Weak C—H...π interactions is also observed. Aromatic π–π stacking between the benzene and the pyrazole rings from neighbouring molecules [centroid–centroid distance = 3.8894 (7) Å] further consolidates the crystal packing.

scholarly journals (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl morpholine-4-carbodithioate

2013 ◽  
Vol 69 (2) ◽  
pp. o192-o192 ◽  
Author(s):  
H. C. Devarajegowda ◽  
K. Mahesh Kumar ◽  
S. Seenivasa ◽  
H. K. Arunkashi ◽  
O. Kotresh
Keyword(s):  
Hydrogen Bond ◽  
Bond Angle ◽  
Chair Conformation ◽  
Ring System ◽  
Maximum Deviation ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Morpholine Ring ◽  
Chromene Ring

In the title compound, C16H17NO4S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.070 (1) Å, and the morpholine ring adopts a chair conformation; the bond-angle sum for its N atom is 357.9°. The dihedral angle between the the 2H-chromene ring and the best plane through the morpholine ring is 89.09 (6)°. An intramolecular C—H...S hydrogen bond occurs. In the crystal, C—H...O hydrogen bonds generateR22(8) rings and π–π interactions occur between fused benzene rings of the chromene system [shortest centroid–centroid distance = 3.5487 (8) Å].

scholarly journals 2-(4-Bromophenyl)-2-oxoethyl anthracene-9-carboxylate

2012 ◽  
Vol 68 (6) ◽  
pp. o1876-o1876 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Safra Izuani Jama Asik ◽  
B. Garudachari ◽  
Arun M. Isloor ◽  
M. N Satyanarayan
Keyword(s):  
Hydrogen Bond ◽  
Ring System ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
The Mean ◽  
Ring Motif

In the title compound, C23H15BrO3, the anthracene ring system is essentially planar [maximum deviation = 0.29 (2) Å] and makes a dihedral angle of 5.74 (8)° with the mean plane of the bromo-substituted benzene ring. An intramolecular C—H...O hydrogen bond generates an S(9) ring motif. In the crystal, molecules are linked by C—H...O interactions, forming a two-dimensional network parallel to the ac plane. π–π stacking interactions are observed between benzene rings [centroid–centroid distances = 3.5949 (14) and 3.5960 (13) Å].

scholarly journals 6-Iodo-4-oxo-4H-chromene-3-carbaldehyde

2014 ◽  
Vol 70 (7) ◽  
pp. o744-o744
Author(s):  
Yoshinobu Ishikawa
Keyword(s):  
Least Squares ◽  
Title Compound ◽  
Stacking Interactions ◽  
Halogen Bonds ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Supramolecular Chains

In the title compound, C10H5IO3, an iodinated 3-formylchromone derivative, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.0259 Å), with the largest deviation from the least-squares plane [0.056 (5) Å] being found for the formyl O atom. In the crystal, molecules are linked through I...O halogen bonds [I...O = 3.245 (4) Å, C—I...O = 165.95 (13) and C=O...I = 169.7 (4)°] along [101]. The supramolecular chains are assembled into layersviaπ–π stacking interactions along thebaxis [shortest centroid–centroid distance between the pyran and benzene rings = 3.558 (3) Å].

scholarly journals Crystal structure of (E)-2-[(2-hydroxy-4-methoxyphenyl)(phenyl)methylidene]-N-phenylhydrazine-1-carboxamide

2015 ◽  
Vol 71 (4) ◽  
pp. 427-430 ◽  
Author(s):  
C. F. Annie ◽  
M. Sithambaresan ◽  
M. R. Prathapachandra Kurup
Keyword(s):  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Aromatic Rings ◽  
Phenolic Ring ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Phenyl Rings

The title compound, C21H19N3O3, has anEconformation about the azomethine double bond. The central moiety of the hydrazinecarboxamide moiety [–N—N—C(=O)—N–] has an almost coplanar arrangement [maximum deviation for the C atom = 0.010 (2) Å]. This central moiety is flanked by three aromatic rings and its mean plane makes dihedral angles of 24.7 (1), 72.91 (12) and 34.26 (11) Å, respectively, with the phenolic ring, the phenyl ring attached to the same C atom as the phenolic ring, and the phenylhydrazine ring. The adjacent phenolic and phenyl rings are twisted away from each other to reduce steric hindrance and make a dihedral angle of 80.59 (12)°. The phenolic and phenylhydrazine rings are inclined to one another by 28.89 (11)°. The rigidity of the molecule is increased by an intramolecular O—H...N hydrogen bond involving the phenolic hydrogen and the azomethine N atom. In the crystal, the carbonyl O atom forms bifurcated hydrogen bonds with the two NH atoms of the hydrazinic group, leading to the formation of chains propagating along [001]. Within the chains there are also C—H...O hydrogen bonds present. The chains are linkedviaC=O...π [3.4316 (18) Å] and parallel slipped π–π interactions, involving inversion-related benzene rings [centroid–centroid distance = 3.8850 (14) Å; inter-planar distance = 3.3895 (10) Å; slippage = 1.899 Å], forming sheets lying parallel to (100).

scholarly journals Methyl 3′-benzyl-4′-(2,4-dichlorophenyl)-1′-methyl-2-oxospiro[indoline-3,2′-pyrrolidine]-3′-carboxylate

2014 ◽  
Vol 70 (3) ◽  
pp. o335-o335 ◽  
Author(s):  
S. Karthikeyan ◽  
P. Narayanan ◽  
K. Sethusankar ◽  
Anthonisamy Devaraj ◽  
Manickam Bakthadoss
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Maximum Deviation ◽  
Indole Ring ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean

In the title compound, C27H24Cl2N2O3, the indole ring system is essentially planar, with a maximum deviation of 0.082 (2) Å for the carbonyl C atom. It makes a dihedral angle of 88.53 (6)° with the mean plane of the 4-methylpyrrolidine ring, which adopts an envelope conformation with the N atom at the flap position. The molecular structure is stabilized by intramolecular C—H...O hydrogen bonds, which generateS(6) andS(7) ring motifs, and an intramolecular π–π interaction involving the benzyl and dichloro-substituted benzene rings [centroid–centroid distance = 3.6291 (11) Å]. In the crystal, molecules are linkedviaN—H...O hydrogen bonds, formingC(7) chains running parallel to [10-1].

Sign in / Sign up

Export Citation Format

Share Document