scholarly journals Ethyl 4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

2009 ◽  
Vol 65 (6) ◽  
pp. o1229-o1229
Author(s):  
Hoong-Kun Fun ◽  
Chin Sing Yeap ◽  
K. V. Sujith ◽  
B. Kalluraya
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Molecular Conformation ◽  
Ester Group ◽  
Boat Conformation ◽  
Compound C ◽  
Centrosymmetric Dimers ◽  
Ring Motif

In the title compound, C18H19ClN4O3, the dihydropyrimidinone ring adopts a flattened boat conformation. The dihedral angle between the phenyl and pyrazole rings is 43.39 (6)°. An intramolecular C—H...O contact generates anS(8) ring motif that stabilizes the molecular conformation and precludes the carbonyl O atom of the ester group from forming intermolecular interactions. Molecules are linked into centrosymmetric dimers by pairs of N—H...O hydrogen bonds and the dimers are linked into infinite chains along [101] by N—H...N hydrogen bonds.

scholarly journals N-(4-Acetylphenyl)-N′-(4-fluorophenyl)urea

IUCrData ◽  
2018 ◽  
Vol 3 (4) ◽  
Author(s):  
Ísmail Çelik ◽  
Zeliha Atioğlu ◽  
Gamze Ordu ◽  
Hayrettin Gezegen ◽  
Mehmet Akkurt
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Surface Studies ◽  
Compound C ◽  
Dimensional Network ◽  
Ring Motif

In the title compound, C15H13FN2O2, the fluorophenyl and 4-acetylphenyl rings are twisted from each other by a dihedral angle of 11.6 (2)°. In the crystal, molecules are packed into layers parallel to (010). Each layer contains the molecules linked by a pair of strong N—H...O hydrogen bonds, with an R 2 2(14) ring motif, while strong C—H...F hydrogen bonds forming R 4 2(26) ring motifs connect molecules into a two-dimensional network. The intermolecular interactions have been investigated using Hirshfeld surface studies and two-dimensional fingerprint plots.

scholarly journals 6-Methyl-7H-1,2,4-triazolo[4,3-b][1,2,4]triazepin-8(9H)-thione

IUCrData ◽  
2016 ◽  
Vol 1 (8) ◽  
Author(s):  
Youness El Bakri ◽  
Abdallah Harmaoui ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Triazole Ring ◽  
Boat Conformation ◽  
Π Interactions ◽  
Compound C ◽  
The Mean ◽  
Centrosymmetric Dimers

In the molecule of the title compound, C6H7N5S, the triazole ring is planar, while the triazepine ring displays a boat conformation. The dihedral angle between the mean plane through the triazole and triazepine rings is 18.48 (8)°. In the crystal, molecules are linked into centrosymmetric dimers by N—H...N hydrogen bondsviaeight-membered {...HNCN}2synthons. Supramolecular layers in theabplane are sustained by C—H...N and π–π interactions [inter-centroid separation between triazole rings = 3.2880 (16) Å]. Connections along thecaxis occur between S atoms [S...S = 3.5972 (16) Å].

scholarly journals 5-Acetyl-4-(2,5-dimethoxyphenyl)-6-methyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1H)-one

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Hanane Kaoukabi ◽  
Moha Taourirte ◽  
Mohamed El Azhari ◽  
Hassan B. Lazrek ◽  
Mohamed Saadi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Boat Conformation ◽  
Compound C ◽  
Acetyl Group ◽  
The Mean ◽  
Ring Motif

In the title compound, C18H20N2O4, the 3,4-dihydropyrimidin-2(1H)-one ring has a screw-boat conformation. The mean plane through this heterocycle is almost perpendicular to the prop-2-ynyl chain and to the benzene ring, with which it makes a dihedral angle of 87.63 (6)°. The plane through the acetyl group makes a dihedral angle of 33.11 (8)° with the mean plane of the heterocycle. There is an intramolecular C—H...O hydrogen bond present forming anS(6) ring motif. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming layers parallel to thebcplane. There are also C—H...π interactions present within the layers.

scholarly journals 5,5-Dimethyl-2,2-bis(pyridin-2-yl)-1,3-diazinane

2012 ◽  
Vol 68 (6) ◽  
pp. o1786-o1786 ◽  
Author(s):  
Ismail Warad ◽  
Afaf Alruwaili ◽  
Saud I. Al-Resayes ◽  
M. Iqbal Choudhary ◽  
Sammer Yousuf
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Conformation ◽  
Chair Conformation ◽  
Bond Forming ◽  
Compound C ◽  
Graph Set ◽  
Ring Motif

In the molecule of the title compound, C16H20N4, the 1,3-diazinane ring adopts a chair conformation and the dihedral angle formed by the pyridine rings is 78.64 (8)°. The molecular conformation is stabilized by an intramolecular C—H...N hydrogen bond, forming an S(6) ring motif. In the crystal, centrosymmetrically related molecules are linked into dimers by pairs of N—H...N hydrogen bonds, generating rings of R 2 2(10) graph-set motif.

scholarly journals 9-(2,4-Difluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

2014 ◽  
Vol 70 (3) ◽  
pp. o276-o277 ◽  
Author(s):  
S. Rizwana Begum ◽  
R. Hema ◽  
G. Sumathi ◽  
R. Valliappan ◽  
N. Srinivasan
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Boat Conformation ◽  
Pyran Ring ◽  
Compound C ◽  
Ring Motif

In the title compound, C23H24F2O3, the central pyran ring has a flat-boat conformation, whereas the two fused cyclohexenone rings adopt envelope conformations, with the C atom bearing the dimethyl substituent being the flap atom in each case. The pyran ring mean plane and the difluorophenyl ring are almost normal to each other, making a dihedral angle of 87.55 (4)°. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The F atom at position 2 on the difluorophenyl ring is disordered over the 2- and 6-positions, and has a refined occupancy ratio of 0.932 (3):0.068 (3).

scholarly journals N-(2,6-Dimethylphenyl)-N′-propanoylthiourea

2012 ◽  
Vol 68 (4) ◽  
pp. o982-o982 ◽  
Author(s):  
Mohd Sukeri Mohd Yusof ◽  
Siti Fatimah Abdul Mutalib ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Maximum Deviation ◽  
Compound C ◽  
Centrosymmetric Dimers ◽  
Ring Motif

In the title compound, C12H16N2OS, an intramolecular N—H...O hydrogen bond forms anS(6) ring motif. The propionylthiourea group is approximately planar [with a maximum deviation of 0.135 (2) Å] and forms a dihedral angle of 83.39 (7)° with the benzene ring. In the crystal, molecules are linked by pairs of N—H...S hydrogen bonds, forming centrosymmetric dimers and generatingR22(8) ring motifs.

scholarly journals N-(Adamantan-1-yl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

2013 ◽  
Vol 69 (12) ◽  
pp. o1815-o1815 ◽  
Author(s):  
Ali A. El-Emam ◽  
Ebtehal S. Al-Abdullah ◽  
Hanaa M. Al-Tuwaijri ◽  
C. S. Chidan Kumar ◽  
Hoong-Kun Fun
Keyword(s):  
Hydrogen Bond ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Membered Ring ◽  
Boat Conformation ◽  
Compound C ◽  
Van Der Waals Contacts ◽  
Ring Motif

In the title compound, C20H26N2S, the N-containing six-membered ring adopts a boat conformation and the dihedral angle between the thiocarbamide group and the benzene ring is 49.67 (9)°. An intramolecular C—H...S hydrogen bond generates anS(6) ring motif. The N—H group is sterically hindered and there are no significant intermolecular interactions beyond van der Waals contacts.

3-(4-Methoxyanilino)isobenzofuran-1(3H)-one

2006 ◽  
Vol 62 (5) ◽  
pp. o1882-o1883
Author(s):  
Mustafa Odabaşoğlu ◽  
Orhan Büyükgüngör
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Intermolecular Hydrogen Bonds ◽  
Compound C ◽  
Ring Motif

Crystals of the title compound, C15H13NO3, are stabilized by N—H...O intermolecular hydrogen bonds and two C—H...π intermolecular interactions. The N—H...O hydrogen bonds generate an R 2 2(12) ring motif and the phthalide part of the molecule is planar. The dihedral angle between the phthalide group and the benzene ring is 71.18 (5)°.

scholarly journals 2,6-Diamino-4-(4-chlorophenyl)-1-methyl-1,4-dihydropyridine-3,5-dicarbonitrile

2014 ◽  
Vol 70 (7) ◽  
pp. o812-o813 ◽  
Author(s):  
Michael Purushothaman ◽  
Kaliyaperumal Thanigaimani ◽  
Suhana Arshad ◽  
Sekar Silambarasan ◽  
Ibrahim Abdul Razak ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Boat Conformation ◽  
Compound C ◽  
Dihydropyridine Ring

In the title compound, C14H12ClN5, the dihydropyridine ring adopts a shallow boat conformation. The dihedral angle between the plane of this ring and that of the chlorobenzene ring is 69.15 (15)°. In the crystal, molecules are linked by N—H...N and N—H...Cl hydrogen bonds, generating (001) sheets.

scholarly journals Crystal structure of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide

2016 ◽  
Vol 72 (2) ◽  
pp. 133-135
Author(s):  
Qi-Di Zhong ◽  
Sheng-Quan Hu ◽  
Hong Yan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Π Interactions ◽  
Bond Forming ◽  
Compound C ◽  
The Mean ◽  
Ring Motif

In the title compound, C13H12N2O2(I), the mean planes of the pyrrole and benzyl rings are approximately perpendicular, forming a dihedral angle of 87.07 (4) °. There is an intramolecular N—H...O hydrogen bond forming an S(7) ring motif. In the crystal, molecules are linkedviaa pair of N—H...O hydrogen bonds forming inversion dimers. C—H...O hydrogen bonds link the dimers into chains along direction [10-1]. The chains are further linked by weak C—H...π interactions forming layers parallel to theacplane.

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