scholarly journals [Sulfonylbis(bromomethylene)]dibenzene

IUCrData ◽  
2022 ◽  
Vol 7 (1) ◽  
Author(s):  
Peter W. R. Corfield
Keyword(s):  
Hydrogen Bonds ◽  
Structure Determination ◽  
Title Compound ◽  
Compound C ◽  
Chiral Carbon

The title compound, C14H12Br2O2S, crystallizes as the meso isomer of a diastereoisomeric pair. This structure determination was key to determining that the 1,3 elimination of bromine by triphenylphosphine occurs with inversion of the configuration at each of the two chiral carbon atoms. In the crystal, the molecules are linked by weak C—H...O and C—H...Br hydrogen bonds.

scholarly journals Crystal structure and Hirshfeld surface analysis of (3S,3aR,6aS)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-5-(4-methoxyphenyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

2021 ◽  
Vol 77 (4) ◽  
pp. 356-359
Author(s):  
Shaaban K. Mohamed ◽  
Awad I. Said ◽  
Joel T. Mague ◽  
Talaat I. El-Emary ◽  
Mehmet Akkurt ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Chiral Carbon

In the title compound, C33H26N4O4, the two fused five-membered rings and their N-bound aromatic substituents form a pincer-like motif. The relative conformations about the three chiral carbon atoms are established. In the crystal, a combination of C—H...O and C—H...N hydrogen bonds and C—H...π(ring) interactions leads to the formation of layers parallel to the bc plane. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H...H (44.3%), C...H/H...C (29.8%) and O...H/H...O (15.0%) contacts.

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 of methyl (2R,3S)-3-[(tert-butylsulfinyl)amino]-2-fluoro-3-phenylpropanoate

2015 ◽  
Vol 71 (12) ◽  
pp. o1055-o1056
Author(s):  
Zhiwei Zhao ◽  
Wenqiang Fan ◽  
Yixiang Zhang ◽  
Ya Li
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Absolute Configuration ◽  
Title Compound ◽  
Axis Direction ◽  
Compound C ◽  
Chiral Carbon ◽  
The Absolute

The title compound, C14H20FNO3S, contains two chiral carbon centres and the absolute configuration has been confirmed as (2R,3S). In the crystal, adjacent molecules are linked by weak C—H...O hydrogen bonds, generating zigzag chains along thea-axis direction.

scholarly journals (2R,3S,4R)-3,4-Isopropylidenedioxy-2-(phenylsulfonylmethyl)pyrrolidin-1-ol

2012 ◽  
Vol 68 (8) ◽  
pp. o2560-o2560 ◽  
Author(s):  
Mari Fe Flores ◽  
Pilar Garcia ◽  
Narciso M. Garrido ◽  
Francisca Sanz ◽  
David Diez
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Determination ◽  
Title Compound ◽  
Nucleophilic Addition ◽  
Crystal Structure Determination ◽  
Asymmetric Unit ◽  
Compound C ◽  
Lithium Derivative

The title compound, C14H19NO5S, was prepared by nucleophilic addition of the lithium derivative of methylphenylsulfone to (3S,4R)-3,4-isopropylidenedioxypyrroline 1-oxide. There are four molecules in the asymmetric unit. The crystal structure determination confirms the configuration of the chiral centres as 2R,3S,4R. In the crystal, pairs of O—H...N hydrogen bonds link the molecules into dimers.

scholarly journals S-Phenethyl (2R,3R)-3-{[(R)-tert-butylsulfinyl]amino}-2-fluoro-3-phenylpropanethioate

IUCrData ◽  
2018 ◽  
Vol 3 (4) ◽  
Author(s):  
Yi-Tao Zhou ◽  
Xinfeng Ren ◽  
Ya Li
Keyword(s):  
Hydrogen Bonds ◽  
Absolute Configuration ◽  
Title Compound ◽  
Three Dimensional ◽  
Cross Link ◽  
Torsion Angles ◽  
Compound C ◽  
Chiral Carbon ◽  
Dimensional Network ◽  
Phenyl Rings

The title compound, C21H26FNO2S2, contains two chiral carbon centres and the absolute configuration has been confirmed as (2R,3R). The dihedral angle between the phenyl rings is 87.1 (2) and the O—C—C—F and F—C—C—N torsion angles are −175.4 (4) and 62.7 (4)°, respectively. In the crystal, N—H...O hydrogen bonds link the molecules into C(4) [010] chains and weak C—H...O and C—H...F interactions cross-link the chains, generating a three-dimensional network.

scholarly journals N-[(1R,2S)-1-(4-Bromophenyl)-2-fluoro-3-(2-methylphenyl)-3-oxopropyl]-4-nitrobenzamide

IUCrData ◽  
2018 ◽  
Vol 3 (3) ◽  
Author(s):  
Yu-hang Luo ◽  
Yan Feng ◽  
Xin-ran Zhang ◽  
Jin-rong Zhang ◽  
Yi-Yang Chen ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Absolute Configuration ◽  
Network Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Compound C ◽  
Chiral Carbon ◽  
Dimensional Network ◽  
Phenyl Rings

The title compound, C23H18BrFN2O4, contains two chiral carbon centres and the absolute configuration has been confirmed as (1R,2S). The dihedral angles between the three phenyl rings are 12.4 (4), 34.2 (4) and 44.5 (4)°. In the crystal, molecules are linked by N—H...O hydrogen bonds into chains, which which are further connected by C—H...O interactions, generating a three dimensional network structure.

Redetermination of 1-acenaphthenol

2007 ◽  
Vol 63 (3) ◽  
pp. o1311-o1312
Author(s):  
Bernard Marciniak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Determination ◽  
Title Compound ◽  
Molecular Geometry ◽  
Acta Cryst ◽  
Π Interactions ◽  
Compound C ◽  
A Chain

The crystal structure determination of the title compound, C12H10O, has been reported previously [Gupta & Gupta (1975). Acta Cryst. B31, 7–9], with an R value of 0.078. The results reported here are in agreement with the literature data but a more precise molecular geometry is obtained (σ on C—C = 0.002 Å). Intermolecular O—H...O hydrogen bonds connect molecules into a chain running parallel to the [010] direction. This chain is reinforced by two C—H...π interactions.

scholarly journals 2-Amino-5,5-dimethylthiazol-4(5H)-one

IUCrData ◽  
2019 ◽  
Vol 4 (5) ◽  
Author(s):  
Daniel Josey ◽  
Nathaniel Shank ◽  
Clifford W. Padgett
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Determination ◽  
Title Compound ◽  
Molecular Packing ◽  
Crystal Structure Determination ◽  
Synthesis And Crystal Structure ◽  
Axis Direction ◽  
Compound C

Our work exploring the synthesis and optimization of increasingly hindered thiols led to the synthesis and crystal structure determination of the title compound, C5H8N2OS, a dimethly-substituted 4-thiazolidinone. The molecular packing exhibits a herringbone pattern with the zigzag running along the b-axis direction; the compound crystallizes as chains of hydrogen-bonded dimers formed by N—H...N hydrogen bonds, which build centrosymmetric R 2 2(8) ring motifs in the crystal.

scholarly journals N-(3-Chloro-4-ethoxy-1-methyl-1H-indazol-5-yl)-4-methoxybenzenesulfonamide

2014 ◽  
Vol 70 (6) ◽  
pp. o679-o679 ◽  
Author(s):  
Hakima Chicha ◽  
El Mostapha Rakib ◽  
Abdellah Hannioui ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Ethoxy Group ◽  
Π Interactions ◽  
Compound C ◽  
The Mean

The indazole ring system of the title compound, C17H18ClN3O4S, is almost planar (r.m.s. deviation = 0.0113 Å) and forms dihedral angles of 32.22 (8) and 57.5 (3)° with the benzene ring and the mean plane through the 4-ethoxy group, respectively. In the crystal, molecules are connected by pairs of N—H...O hydrogen bonds into inversion dimers, which are further linked by π–π interactions between the diazole rings [intercentroid distance = 3.4946 (11) Å], forming chains parallel to [101].

scholarly journals 1-(5-Benzylsulfanyl-2,2-dimethyl-2,3-dihydro-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one

2012 ◽  
Vol 68 (4) ◽  
pp. o1228-o1228
Author(s):  
Mohd Sukeri Mohd Yusof ◽  
Fatimah Abdul Mutalib ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Site Occupancy ◽  
Minor Component ◽  
Dihedral Angles ◽  
Methyl Groups ◽  
Compound C ◽  
Twist Conformation ◽  
Thiadiazole Ring ◽  
The Mean

In the title compound, C16H22N2OS2, the S atom of the thiadiazole ring and the attached methyl groups are disordered over two orientations with a refined site-occupancy ratio of 0.641 (11):0.359 (11). The thiadiazole ring is in a twist conformation in both disorder components. The mean plane through the thiadiazole ring makes dihedral angles of 77.39 (8) (major component) and 67.45 (11)° (minor component) with the benzene ring. Intramolecular C—H...N interactions generate twoS(6) ring motifs. In the crystal, molecules are linked by C—H...O hydrogen bonds into zigzag chains parallel to thebaxis.

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