scholarly journals 4-[(4-Hydroxymethyl-2H-1,2,3-triazol-2-yl)methyl]-6-isopropyl-2H-chromen-2-one

IUCrData ◽  
2016 ◽  
Vol 1 (12) ◽  
Author(s):  
Nasseem El-Khatatneh ◽  
Chandra ◽  
D. Shamala ◽  
K. Shivashankar ◽  
M. Mahendra
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Site Occupancy ◽  
Maximum Deviation ◽  
Compound C ◽  
Supramolecular Chains ◽  
Chromene Ring

In the title compound, C16H17N3O3, the chromene ring is planar, with a maximum deviation of 0.017 (4) Å for the ring O atom. The triazole and the chromene rings, bridged by a methylene C atom, are inclined to one another by 78.3 (2)°. In the crystal, methylene–triazole C—H...N hydrogen bonds lead to the formation of helical supramolecular chains along thebaxis. The sample was refined as an inversion twin. The terminal methylhydroxy group is disordered over two sets of sites [site occupancy = 0.610 (13) for the major component].

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 (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 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.

scholarly journals Methyl 4-amino-2-chloropyrimidine-5-carboxylate

2014 ◽  
Vol 70 (8) ◽  
pp. o869-o869
Author(s):  
Ya-Ming Wu
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Carbonyl Group ◽  
Title Compound ◽  
Maximum Deviation ◽  
Amino Group ◽  
Compound C ◽  
Supramolecular Chains

In the title compound, C6H6ClN3O2, all non-H atoms are approximately coplanar [maximum deviation = 0.012 (4) Å]; an intramolecular N—H...O hydrogen bond occurs between the amino group and the carbonyl group. In the crystal, molecules are linked by N—H...N hydrogen bonds into supramolecular chains propagated along [101].

scholarly journals 1,10-Phenanthroline-5,6-dione ethanol monosolvate

2014 ◽  
Vol 70 (5) ◽  
pp. o573-o573 ◽  
Author(s):  
Jing-Wei Dai ◽  
Zhao-Yang Li ◽  
Osamu Sato
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Supramolecular Chains

In the title compound, C12H6N2O2·C2H5OH, the molecule of the 1,10-phenanthroline-5,6-dione is approximately planar, with a maximum deviation of 0.051 (1) Å. In the crystal, molecules are linked by O—H...N and weak C—H...O hydrogen bonds, forming supramolecular chains propagating along [110]. π–π stacking interactions are observed between the pyridine rings of neighbouring chains, the centroid–centroid separations being 3.6226 (11) and 3.7543 (11) Å.

scholarly journals 6-tert-Butyl-4-[(4-hydroxymethyl-2H-1,2,3-triazol-2-yl)methyl]-2H-chromen-2-one

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
Nasseem El-Khatatneh ◽  
Chandra ◽  
D. Shamala ◽  
K. Shivashankar ◽  
M. Mahendra
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Ring System ◽  
Maximum Deviation ◽  
Hydroxymethyl Group ◽  
Π Interactions ◽  
Compound C ◽  
Chromene Ring

In the title compound, C17H19N3O3, the triazole ring and the chromene ring system [maximum deviation = 0.018 (2) Å for the O atom] bridged via a methylene C atom, are inclined to one another by 73.2 (1)°. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming zigzag chains along [001]. The chains are linked by C—H...O hydrogen bonds, forming layers parallel to (010), and these layers are linked by C—H...π and π–π interactions [intercentroid distance = 3.557 (1) Å], forming a three-dimensional newwork. The hydroxymethyl group at the 4-position of the triazole ring is disordered over two sets of sites, with a refined occupancy ratio of 0.418 (11):0.584 (11).

scholarly journals (6-Fluoro-2-oxo-2H-chromen-4-yl)methyl diethylcarbamodithioate

IUCrData ◽  
2017 ◽  
Vol 2 (1) ◽  
Author(s):  
Nasseem El-Khatatneh ◽  
Chandra ◽  
B. M. Rajesh ◽  
Shamantha Kumar ◽  
B. H. Doreswamy ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Chromene Ring

The title compound, C15H16FNO2S2, crystallizes with two independent molecules (AandB) in the asymmetric unit. They differ essentially in the orientation of the ethyl groups. The chromene rings are planar (r.m.s. deviations = 0.013 Å for both molecules), with the maximum deviation from the ring planes being 0.014 (2) and 0.018 (2) Å for atoms C9Aand C9B, respectively. The mean plane of the chromene ring makes dihedral angles of 80.01 (7) and 76.97 (8)° with the carbamodithioate moiety [(N—C(=S)—S] of moleculesAandB, respectively. In the crystal, the two molecules are linked by C—H...S hydrogen bonds, forming a ladder-like arrangement propagating along thea-axis direction. Within the ladders there are offset π–π interactions involving the coumarins rings of theBmolecules [intercentroid distances vary from 3.705 (2) to 3.860 (1) Å]. Neighbouring ladders are linkedviaoffset π–π interactions involving the coumarins rings of theAmolecules [intercentroid distances vary from 3.539 (1) to 3.601 (1) Å]. These latter interactions lead to the formation of layers parallel to theacplane.

scholarly journals (E)-3-(9-Hexyl-9H-carbazol-3-yl)acrylic acid

2014 ◽  
Vol 70 (8) ◽  
pp. o884-o884
Author(s):  
Wan Sun ◽  
Wen-Mo Liu ◽  
Sheng-Li Li
Keyword(s):  
Hydrogen Bonds ◽  
Acrylic Acid ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Maximum Deviation ◽  
Axis Direction ◽  
Extended Conformation ◽  
Compound C ◽  
Supramolecular Chains

In the title compound, C21H23NO2, the hexyl group adopts an extended conformation, the six C atoms are nearly coplanar [maximum deviation = 0.082 (3) Å] and their mean plane is approximately perpendicular to the carbazole ring system, with a dihedral angle of 78.91 (15)°. In the crystal, molecules are linked by O—H...O hydrogen bonds, forming inversion dimers; π–π stacking between carbazole ring systems of adjacent dimers further links the dimers into supramolecular chains propagating along theb-axis direction [centroid-to-centroid distances = 3.868 (2) and 3.929 (2) Å].

scholarly journals Crystal structure of (7-chloro-2-oxo-2H-chromen-4-yl)methylN,N-dimethylcarbamodithioate

2015 ◽  
Vol 71 (4) ◽  
pp. o263-o264
Author(s):  
H. D. Kavitha ◽  
M. Vinduvahini ◽  
N. M. Mahabhaleshwaraiah ◽  
O. Kotresh ◽  
H. C. Devarajegowda
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Maximum Deviation ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Chromene Ring

In the title compound, C13H12Cl N O2S2, the 2H-chromene ring system is almost planar, with a maximum deviation of 0.005 (2) Å. The packing features C—H...S hydrogen bonds and π–π interactions between fused benzene rings of chromene [shortest centroid–centroid distances = 3.6553 (13) and 3.5551 (13) Å].

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.

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