scholarly journals Crystal structure of 4-(4-chlorophenyl)-6-(morpholin-4-yl)pyridazin-3(2H)-one

2015 ◽  
Vol 71 (8) ◽  
pp. 944-946
Author(s):  
Abdullah Aydın ◽  
Mehmet Akkurt ◽  
Murat Şüküroğlu ◽  
Orhan Büyükgüngör
Keyword(s):  
Hydrogen Bonds ◽  
Structure Determination ◽  
Title Compound ◽  
Am1 Method ◽  
Maximum Deviation ◽  
Molecular Orbital Calculations ◽  
Equatorial Orientation ◽  
X Ray ◽  
Compound C ◽  
Morpholine Ring

In the title compound, C14H14ClN3O2, the morpholine ring adopts a chair conformation, with the exocyclic N—C bond in an equatorial orientation. The 1,6-dihydropyridazine ring is essentially planar, with a maximum deviation of 0.014 (1) Å, and forms a dihedral angle of 40.16 (7)° with the plane of the benzene ring. In the crystal, pairs of centrosymmetrically related molecules are linked into dimersviaN—H...O hydrogen bonds, formingR22(8) ring motifs. The dimers are connectedviaC—H...O and C—H...Cl hydrogen bonds, forming a three-dimensional network. Aromatic π–π stacking interactions [centroid–centroid distance = 3.6665 (9) Å] are also observed. Semi-empirical molecular orbital calculations were carried out using the AM1 method. The calculated dihedral angles between the pyridizine and benzene rings and between the pyridizine and morpholine (all atoms) rings are 34.49 and 76.96°, respectively·The corresponding values obtained from the X-ray structure determination are 40.16 (7) and 12.97 (9)°, respectively. The morpholine ring of the title compound in the calculated gas-phase seems to have a quite different orientation compared to that indicated by the X-ray structure determination.

scholarly journals Crystal structure ofN-[(morpholin-4-yl)(thiophen-2-yl)methyl]benzamide

2015 ◽  
Vol 71 (7) ◽  
pp. o498-o499 ◽  
Author(s):  
S. Arun Prabhu ◽  
M. Suresh ◽  
A. Abdul Jameel ◽  
M. Syed Ali Padusha ◽  
B. Gunasekaran
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Thiophene Ring ◽  
Chair Conformation ◽  
Maximum Deviation ◽  
Minor Components ◽  
Compound C ◽  
The Mean ◽  
Morpholine Ring

In the title compound, C16H18N2O2S, the morpholine ring adopts a chair conformation. The thiophene ring makes a dihedral angle of 63.54 (14)° with the mean plane of the four C atoms [maximum deviation = 0.010 (3) Å] of the morpholine ring. The benzamide ring is disordered, with four C atoms occupying two sets of sites, with a refined occupancy ratio of 0.502 (4):0.498 (4). These two rings are inclined to one another by 85.2 (4)° and to the thiophene ring by 72.7 (3) and 13.0 (3)° for the major and minor components, respectively. In the crystal, molecules are linkedviaN—H...O hydrogen bonds, forming chains along [001].

scholarly journals (5,7-Dimethyl-2-oxo-2H-chromen-4-yl)methyl morpholine-4-carbodithioate

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
B. R. Anitha ◽  
K. R. Roopashree ◽  
K. Mahesh Kumar ◽  
A. J. Ravi ◽  
H. C. Devarajegowda
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Bond Angle ◽  
Chair Conformation ◽  
Ring System ◽  
Maximum Deviation ◽  
Compound C ◽  
Centroid Distance ◽  
Morpholine Ring ◽  
Chromene Ring

In the title compound, C17H19NO3S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.080 (2) Å, and the morpholine ring adopts a chair conformation. The bond-angle sum at the N atom is 358°. The coumarin unit makes dihedral angle of 86.34 (9)° with the morpholine ring. A short intramolecular C—H...S contact generates anS(7) ring. In the crystal, inversion dimers linked by pairs of weak C—H...O hydrogen bonds generateR22(16) loops. Aromatic π–π interactions interactions [shortest centroid–centroid distance = 3.8599 (13) Å] also occur.

scholarly journals Powder study of 3-azabicyclo[3.3.1]nonane-2,4-dione form 2

2006 ◽  
Vol 62 (7) ◽  
pp. o3046-o3048 ◽  
Author(s):  
Ashley T Hulme ◽  
Philippe Fernandes ◽  
Alastair Florence ◽  
Andrea Johnston ◽  
Kenneth Shankland
Keyword(s):  
Crystal Structure ◽  
Simulated Annealing ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Title Compound ◽  
Variable Temperature ◽  
Polycrystalline Sample ◽  
Asymmetric Unit ◽  
X Ray ◽  
Compound C

A polycrystalline sample of a new polymorph of the title compound, C8H11NO2, was produced during a variable-temperature X-ray powder diffraction study. The crystal structure was solved at 1.67 Å resolution by simulated annealing from laboratory powder data collected at 250 K. Subsequent Rietveld refinement yielded an R wp of 0.070 to 1.54 Å resolution. The structure contains two molecules in the asymmetric unit, which form a C 2 2(8) chain motif via N—H...O hydrogen bonds.

Boron Chelates and Boron-Metal Chelates, X [1]. 3-(2-Hydroxyphenyl)-2,2-diphenyl-1-oxa-3-azonia-2-borata-naphthalene-methanol (1/1): Synthesis, Spectroscopic Investigations and Crystal Structure

1982 ◽  
Vol 37 (11) ◽  
pp. 1450-1455 ◽  
Author(s):  
Rudolf Allmann ◽  
Eberhard Hohaus ◽  
Stanislaw Olejnik
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Analysis ◽  
Title Compound ◽  
Chelate Ring ◽  
Boron Chelates ◽  
X Ray ◽  
Membered Chelate Ring ◽  
Compound C ◽  
Overall Ratio

The title compound, C25H20BNO2 · CH3OH, was examined by UV, IR, 1H, and 13C NMK spectroscopy as well as by thermogravimetry and X-ray structure analysis (Pbnb, a = 8.815, b = 17.309, c=28.992 Å, R= 5.5%). These investigations show the six-membered chelate ring (chelate A) to exist as formulated in [2] and not as a five-membered chelate ring B. One methanol molecule connects two chelate molecules by hydrogen bonds, resulting in an overall ratio of chelate to methanol of 1 : 1.

scholarly journals (7-Chloro-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate

2013 ◽  
Vol 69 (11) ◽  
pp. o1684-o1685
Author(s):  
O. Kotresh ◽  
H. C. Devarajegowda ◽  
Arunkumar Shirahatti ◽  
K. Mahesh Kumar ◽  
N. M. Mahabhaleshwaraiah
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Interplanar Spacing ◽  
Ring System ◽  
Maximum Deviation ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Centroid Distance ◽  
Chromene Ring

In the title compound, C15H14ClNO2S2, the 2H-chromene ring system is essentially planar, with a maximum deviation of 0.0133 (10) Å. Three C atoms and their attached H atoms of the pyrrolidine ring are disordered [occupany ratio 0.874 (7):0.126 (7)] with both disorder components adopting a twisted conformation. The dihedral angle between the 2H-chromene ring system and the major occupancy component of the pyrrolidine ring is 89.45 (7)°. In the crystal, inversion dimers linked by pairs of C—H...S and C—H...O interactions generateR22(24) andR22(10) loops, respectively. Further C—H...O hydrogen bonds link the dimers into [100] chains. C—H...π interactions also occur and there is very weak π–π stacking [interplanar spacing = 3.650 (5) Å; centroid–centroid distance = 4.095 (7) Å] between inversion-related chlorobenzene rings.

scholarly journals 4-Chloro-5-(morpholin-4-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridazin-3(2H)-one

IUCrData ◽  
2017 ◽  
Vol 2 (3) ◽  
Author(s):  
Yanwen Sun ◽  
Haolei Wu ◽  
Changheng Wei ◽  
Mei Gao ◽  
Zeyi Shen ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Bond Forming ◽  
Compound C ◽  
Pyridazine Ring ◽  
Morpholine Ring

In the title compound, C17H16ClN5O3, the phenyl and the oxadiazole rings are almost coplanar, subtending a dihedral angle of 4.34 (19)°. These rings lie almost normal to the pyridazine ring, making dihedral angles of 87.35 (16) and 89.06 (15)°, respectively. The morpholine ring has the usual chair conformation and its mean plane is inclined to the pyridazine ring by 39.45 (17)°. There is a short intramolecular C—H...Cl contact present. In the crystal, molecules are linked by bifurcated C—(H,H)...O hydrogen bonds and a C—H...N hydrogen bond, forming layers parallel to the ab plane.

scholarly journals 1-[3-(Morpholin-4-yl)propyl]-4-(3-nitrophenyl)spiro[azetidine-3,9′-xanthen]-2-one

2014 ◽  
Vol 70 (3) ◽  
pp. o369-o370 ◽  
Author(s):  
Ísmail Çelik ◽  
Mehmet Akkurt ◽  
Aliasghar Jarrahpour ◽  
Roghayeh Heiran ◽  
Namık Özdemir
Keyword(s):  
Hydrogen Bond ◽  
Least Squares ◽  
Benzene Ring ◽  
Title Compound ◽  
Chair Conformation ◽  
Ring System ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Compound C ◽  
Morpholine Ring

The β-lactam (azetidin-2-one) ring of the title compound, C28H27N3O5, is nearly planar [maximum deviation = 0.010 (1) Å] and makes dihedral angles of 75.77 (5), 52.78 (9) and 88.72 (5)°, respectively, with the benzene ring, the least-squares plane formed by the four C atoms of the morpholine ring, which adopts a chair conformation, and the xanthene ring system. In the crystal, C—H...O hydrogen-bond contacts connect neighbouring molecules into infinite zigzag chains running parallel to thebaxis.

scholarly journals (E)-3-Dimethylamino-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

2012 ◽  
Vol 68 (6) ◽  
pp. o1712-o1713
Author(s):  
Mostafa M. Ghorab ◽  
Mansour S. Al-Said ◽  
Hazem A. Ghabbour ◽  
Tze Shyang Chia ◽  
Hoong-Kun Fun
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Thiophene Ring ◽  
Site Occupancy ◽  
Maximum Deviation ◽  
Methyl Groups ◽  
Π Interactions ◽  
Compound C

In the title compound, C11H15NOS, the 3-(dimethylamino)prop-2-en-1-one unit is approximately planar [maximum deviation = 0.0975 (14) Å] and its mean plane of seven non-H atoms makes a dihedral angle of 6.96 (10)° with the thiophene ring. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds into inversion dimers with R 2 2(14) ring motifs. The dimers are stacked along the c axis through C—H...π interactions. The two methyl groups, attached to the thiophene ring and the amino N atom, are each disordered over two orientations, with site-occupancy ratios of 0.59 (4):0.41 (4) and 0.74 (4):0.26 (4), respectively.

scholarly journals 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2350-o2350
Author(s):  
Hoong-Kun Fun ◽  
Wan-Sin Loh ◽  
B. K. Sarojini ◽  
B. J. Mohan ◽  
B. Narayana
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Pyrazole Ring ◽  
Ring System ◽  
Helical Chain ◽  
Maximum Deviation ◽  
Compound C

In the title compound, C15H9Cl2F3N2O2, the 1,6-dihydropyrano[2,3-c]pyrazole ring system is almost planar, with a maximum deviation of 0.0226 (14) Å, and forms a dihedral angle of 69.90 (6)° with the benzene ring. In the crystal, molecules are linked into a helical chain along thecaxis by C—H...O hydrogen bonds.

scholarly journals 5-[(2-Hydroxyethyl)(methyl)amino]thiophene-2-carbaldehyde

2014 ◽  
Vol 70 (6) ◽  
pp. o724-o724
Author(s):  
Xian-Shun Sun ◽  
Nan-Qi Shao ◽  
Dan-Dan Li
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Thiophene Ring ◽  
Aldehyde Group ◽  
Maximum Deviation ◽  
Axis Direction ◽  
Compound C ◽  
Supramolecular Chains

In the title compound, C8H11NO2S, the aldehyde group is approximately coplanar with the thiophene ring [maximum deviation = 0.023 (2) Å]. In the crystal, molecules are linked by O—H...O hydrogen bonds into supramolecular chains propagating along thea-axis direction.

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