scholarly journals 4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvate

2014 ◽  
Vol 70 (5) ◽  
pp. o579-o580 ◽  
Author(s):  
S. Antony Inglebert ◽  
Jayabal Kamalraja ◽  
K. Sethusankar ◽  
Gnanasambandam Vasuki
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Conformation ◽  
Acta Cryst ◽  
Torsion Angles ◽  
Compound C ◽  
The Mean ◽  
Solvent Molecules ◽  
Ring Motif

In the title compound, C18H19BrN2O4, the chromene unit is not quite planar (r.m.s. deviation = 0.199 Å), with the methyl C atoms lying 0.027 (4) and 1.929 (4) Å from the mean plane of the chromene unit. The six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation, with the dimethyl-substituted C atom as the flap. The methylamine and nitro groups are slightly twisted from the chromene moiety, with C—N—C—O and O—N—C—C torsion angles of 2.7 (4) and −0.4 (4)°, respectively. The dihedral angle between the mean plane of the chromene unit and the benzene ring is 85.61 (13)°. An intramolecular N—H...O hydrogen bond generates anS(6) ring motif, which stabilizes the molecular conformation. In the crystal, molecules are linkedviaN—H...O hydrogen bonds, forming hexagonal rings lying parallel to theabplane. A region of disordered electron density, most probably disordered ethanol solvent molecules, occupying voids ofca432 Å3for an electron count of 158, was treated using the SQUEEZE routine inPLATON[Spek (2009).Acta Cryst. D65, 148–155]. Their formula mass and unit-cell characteristics were not taken into account during refinement.

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.

scholarly journals 2-[Hydroxy(2-methoxyphenyl)methyl]acrylonitrile

2012 ◽  
Vol 68 (8) ◽  
pp. o2467-o2467
Author(s):  
M. Bakthadoss ◽  
R. Selvakumar ◽  
R. Madhanraj ◽  
S. Murugavel
Keyword(s):  
Hydrogen Bonds ◽  
Diffraction Pattern ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Acta Cryst ◽  
Compound C ◽  
C And N ◽  
The Mean ◽  
Solvent Molecules

In the title compound, C11H11NO2, the mean planes formed by the benzene ring and the C and N atoms of the acryl group are almost orthogonal to each other, with a dihedral angle of 85.7 (1)°. During the structure analysis, it was observed that the unit cell contains large accessible voids, with a volume of 186.9 Å3, which may host disordered solvent molecules. This affects the diffraction pattern, mostly at low scattering angles. Density identified in these solvent-accessible areas was calculated and corrected for using the SQUEEZE routine inPLATON[Spek (2009),Acta Cryst.D65, 148–155]. Despite the presence of the hydroxy group in the molecule, no classical or nonclassical hydrogen bonds are observed in the structure. This may reflect the fact that the O—H group points towards the solvent-accessible void.

scholarly journals (2Z)-2-{[N-(2-Formylphenyl)-4-methylbenzenesulfonamido]methyl}-3-(4-methylphenyl)prop-2-enenitrile

2012 ◽  
Vol 68 (4) ◽  
pp. o1084-o1084
Author(s):  
D. Kannan ◽  
M. Bakthadoss ◽  
R. Madhanraj ◽  
S. Murugavel
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Ring Motif

In the title compound, C25H22N2O3S, the sulfonyl-bound benzene ring forms dihedral angles of 36.8 (2) and 81.4 (2)°, respectively, with the formylbenzene and methylbenzene rings. The molecular conformation is stabilized by an intramolecular C—H...O hydrogen bond, which generates anS(5) ring motif. The crystal packing is stabilized by C—H...O hydrogen bonds, which generateC(11) chains along thebaxis. The crystal packing is further stabilized by π–π interactions [centroid–centroid distance = 3.927 (2) Å].

scholarly journals 1-(2-Bromophenyl)-3-(4-chlorobutanoyl)thiourea

2012 ◽  
Vol 68 (4) ◽  
pp. o1267-o1267 ◽  
Author(s):  
Mohd Sukeri Mohd Yusof ◽  
Nur Farhana Embong ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C11H12BrClN2OS, consists of two crystallographically independent molecules. In each molecule, the butanoylthiourea unit is nearly planar, with maximum deviations of 0.1292 (19) and 0.3352 (18) Å from the mean plane defined by nine non-H atoms, and is twisted relative to the terminal benzene ring with dihedral angles of 69.26 (7) and 82.41 (7)°. An intramolecular N—H...O hydrogen bond generates anS(6) ring motif in each butanoylthiourea unit. In the crystal, N—H...O hydrogen bonds link the two independent molecules together, forming anR22(12) ring motif. The molecules are further connected into a tape along thecaxisviaN—H...S and C—H...S hydrogen bonds.

scholarly journals 4-(3-Bromopropyloxy)-1-hydroxy-9,10-anthraquinone

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Natsumi Ohira ◽  
Munenori Takehara ◽  
Yoshinori Inoue ◽  
Chitoshi Kitamura
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Side Chain ◽  
Hydrogen Bond Donor ◽  
Torsion Angles ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

In the molecule of the title compound, C17H13BrO4, the anthraquinone ring system is slightly bent, with a dihedral angle of 169.99 (7)° between the planes of the two benzene rings. The side chain (O—C—C—C—Br) has agauche–gaucheconformation, as indicated by the O—C—C—C and C—C—C—Br torsion angles of −66.9 (2) and −65.8 (2)°, respectively. In addition, there is an intramolecular O—H...O hydrogen bond enclosing anS(6) ring motif. The hydrogen-bond donor is bifurcated; in the crystal, a pair of O—H...O hydrogen bonds connects two molecules, forming an inversion dimer with anR22(12) ring motif.

scholarly journals Ethyl 2-(3-phenylthioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

2012 ◽  
Vol 68 (8) ◽  
pp. o2360-o2360
Author(s):  
Jaismary G. B. de Oliveira ◽  
Francisco J. B. Mendonça ◽  
Maria do Carmo A. de Lima ◽  
Carlos A. de Simone ◽  
Javier A. Ellena
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Molecular Conformation ◽  
Compound C ◽  
Thiophene Moiety ◽  
The Mean ◽  
Ring Motif

In the title compound, C17H18N2O2S2, the angle between the mean plane defined by the atoms of the 5,6-dihydro-4H-cyclopenta[b]thiophene moiety (r.m.s. deviation = 0.19 Å) and the phenyl ring is 72.8°(2). The molecular conformation is stabilized by an intramolecular N—H...O interaction, which generates anS(6) ring motif. In the crystal, pairs of N—H...S hydrogen bonds link the molecules to form inversion dimers with anR22(8) ring motif.

scholarly journals 7,7-Dimethyl-2-methylamino-4-(4-methylphenyl)-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one

2014 ◽  
Vol 70 (6) ◽  
pp. o710-o711
Author(s):  
S. Antony Inglebert ◽  
Jayabal Kamalraja ◽  
K. Sethusankar ◽  
Paramasivam T. Perumal
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Boat Conformation ◽  
Pyran Ring ◽  
Torsion Angles ◽  
Compound C ◽  
Ring Motif

In the title compound, C19H22N2O4, the six-membered cyclohexenone ring of the chromene unit adopts an envelope conformation, with the dimethyl-substituted C atom as the flap, while the pyran ring has a boat conformation. These two mean planes are inclined to one another by 6.65 (13)°·The benzene ring is normal to the 4H-chromene moiety mean plane, making a dihedral angle of 89.18 (5)°. The methylamine and nitro groups are slightly twisted from the chromene moiety mean plane, with torsion angles C—N—C—O = 1.70 (18) and O—N—C—C = 0.15 (18)°. The molecular structure is characterized by an intramolecular N—H...O hydrogen bond, which generates anS(6) ring motif. In the crystal, molecules are linkedviapairs of weak C—H...O hydrogen bonds, forming inversion dimers. These dimers are connected by further C—H...O hydrogen bonds, forming sheets lying parallel to (10-1).

scholarly journals (E)-2,4-Dibromo-6-(hydrazinylidenemethyl)phenol

IUCrData ◽  
2017 ◽  
Vol 2 (10) ◽  
Author(s):  
Rayees A. Bhat ◽  
D. Kumar ◽  
Javeed A. Ganaie ◽  
Ray J. Butcher ◽  
Sushil K. Gupta
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Molecular Conformation ◽  
Condensation Reaction ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Ring Motif

The title compound, C7H6Br2N2O, was obtained from a condensation reaction of 3,5-dibromo-2-hydroxybenzaldehyde and hydrazine hydrate. The molecule is approximately planar, the largest deviation from the mean plane through all of the non-H atoms being 0.053 (1) Å. The molecular conformation is stabilized by an intramolecular O—H...N hydrogen bond, generating anS(6) ring motif. In the crystal, intermolecular N—H...Br and N—H...O hydrogen bonds link the molecules, forming chains parallel to thebaxis. Molecules are further linked by π–π stacking interactions, with centroid–centroid distances of 3.925 (3)–3.926 (3) Å, forming a three-dimensional network.

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.

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