(3R,5S,6R,8S,9S)-1-Azonia-9-ethyl-3-hydroxy-5-(6-methoxyquinolin-4-yl)-3-methyl-4-oxatricyclo[6.2.2.0]dodecane trifluoromethanesulfonate: insight into the sterochemistry of the cyclization mechanism

2006 ◽  
Vol 62 (7) ◽  
pp. o2864-o2865 ◽  
Author(s):  
Gema Antequera-García ◽  
Bernadette Norberg ◽  
Istvan E. Marko ◽  
Johan Wouters
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Relative Configuration ◽  
Compound C ◽  
Insight Into

The analysis of the crystal structure of the title compound, C23H31N2O3 +·CF3SO3 −, allowed the determination of the relative configuration at the five stereogenic centres.

(RS,RS)-5-[Hydroxy(4-methylphenyl)methyl]furan-2(5H)-one

2007 ◽  
Vol 63 (11) ◽  
pp. o4298-o4298
Author(s):  
Thierry Ollevier ◽  
Jean-Emmanuel Bouchard ◽  
Valerie Desyroy ◽  
Christian Tessier
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dihedral Angle ◽  
Title Compound ◽  
Hydroxyl Group ◽  
Torsion Angles ◽  
Relative Configuration ◽  
Compound C ◽  
Stereogenic Centers

The crystal structure of the racemic title compound, C12H12O3, allowed the determination of the relative configuration at the two stereogenic centers. For the R,R isomer, the O—C—C—O and C—C—C—C torsion angles around the bond between the two methine C atoms are 62.38 (15) and −175.49 (13)°, respectively. The furan and tolyl groups are almost perpendicular, with a dihedral angle of 79.39 (5)°. Strong and linear intermolecular O—H...O hydrogen bonding (H...O = 2.04 Å and O—H...O = 177°) is observed between the hydroxyl group and the C=O oxygen.

scholarly journals (2S,3S,4R,4a'R,5R,5a'R,11a'R,12′S,12a'R)-5-(Acetoxymethyl)-2′,2′,10′,10′-tetramethyloctahydro-3H,8′H-spiro[furan-2,7′-[1,3]dioxino[4′,5′:5,6]pyrano[3,2-d][1,3,6]trioxocine]-3,4,12′-triyl triacetate

IUCrData ◽  
2019 ◽  
Vol 4 (7) ◽  
Author(s):  
H. E. Bollard ◽  
M. G. Banwell ◽  
J. S. Ward
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Absolute Configuration ◽  
Title Compound ◽  
Resonant Scattering ◽  
Crystal Structure Analysis ◽  
Compound C ◽  
Synthetic Derivative

While the crystal structure analysis of the title compound, C26H38O15, a synthetic derivative of sucrose, was originally reported 40 years ago [Drew et al. (1979). Carbohydr. Res. 71, 35–42], the present work has allowed for the determination of its absolute configuration through the application of resonant scattering techniques.

(2R,3S,4S,5R)-4-Hydroxy-3-iodo-5-methyltetrahydro-2-furylmethyl benzoate

2000 ◽  
Vol 57 (1) ◽  
pp. o58-o60
Author(s):  
Sean P. Bew ◽  
Mark E. Light ◽  
Michael B. Hursthouse ◽  
David W. Knight ◽  
Robert J. Middleton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Structure Determination ◽  
Title Compound ◽  
Crystal Structure Determination ◽  
Intermolecular Hydrogen Bonding ◽  
Compound C ◽  
Relative Stereochemistry

The crystal structure determination of the title compound, C13H15IO4, has allowed the relative stereochemistry between the tetrasubstituted C atoms on the tetrahydrofuran moiety to be confirmed. The title compound is a precursor of the ionophoric antibiotic Aplasmomycin. The compound is involved in both intra- and intermolecular hydrogen bonding, the latter link the molecules into chains running along thebaxis.

scholarly journals Crystal structure of (1S*,2R*)-7-benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists

2016 ◽  
Vol 72 (5) ◽  
pp. 683-686
Author(s):  
Bastian Tewes ◽  
Bastian Frehland ◽  
Roland Fröhlich ◽  
Bernhard Wünsch
Keyword(s):  
Crystal Structure ◽  
Nmda Receptor ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Nmda Receptor Antagonists ◽  
Aromatic Rings ◽  
Relative Configuration ◽  
Π Interactions ◽  
Compound C

In the title compound, C25H27NO4S, which crystallized as a racemate, the relative configuration of the adjacent OH and CH3groups on the azepine ring istrans. The seven-membered azepin ring has a chair-like conformation. The planar aromatic rings of the benzyl and tosylate moiety are inclined to the planar 3-benzazepine ring by 78.39 (15) and 77.03 (14)°, respectively, and to each another by 13.82 (15)°. In the crystal, molecules are linkedviaO—H...O and C—H...O hydrogen bonds, forming double-stranded chains along thea-axis direction. The chains are linkedviaC—H...π interactions, forming a three-dimensional architecture.

scholarly journals Crystal structure determination as part of an ongoing undergraduate organic laboratory project: 5-[(E)-styryl]-1,3,4-oxathiazol-2-one

2017 ◽  
Vol 73 (9) ◽  
pp. 1298-1301 ◽  
Author(s):  
Trevor R. Nason ◽  
Melbourne J. Schriver ◽  
Arthur D. Hendsbee ◽  
Jason D. Masuda
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Title Compound ◽  
Phenyl Ring ◽  
Careful Consideration ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Organic Laboratory ◽  
Insight Into

The title compound, C10H7NO2S, provides the first structure of an α-alkenyl oxathiazolone ring. The phenyl ring and the oxathiazolone groups make dihedral angles of 0.3 (3) and −2.8 (3)°, respectively, with the plane of the central alkene group; the dihedral angle between the rings is 2.68 (8)°. A careful consideration of bond lengths provides insight into the electronic structure and reactivity of the title compound. In the crystal, extended π-stacking is observed parallel to thea-axis direction, consisting of cofacial head-to-tail dimeric units [centroid–centroid distance of 3.6191 (11) Å]. These dimeric units are separated by a slightly longer centroid–centroid distance of 3.8383 (12) Å, generating infinite stacks of molecules.

scholarly journals Crystal structure ofN′-[(E)-(1S,3R)-(3-isopropyl-1-methyl-2-oxocyclopentyl)methylidene]-4-methylbenzenesulfonohydrazide

2015 ◽  
Vol 71 (12) ◽  
pp. o904-o905 ◽  
Author(s):  
David Tymann ◽  
Dina Christina Dragon ◽  
Christopher Golz ◽  
Hans Preut ◽  
Carsten Strohmann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Title Compound ◽  
Membered Ring ◽  
Dihedral Angles ◽  
Relative Configuration ◽  
Bond Angles ◽  
Compound C ◽  
A Chain

The title compound, C17H24N2O3S, was synthesized in order to determine the relative configuration of the corresponding β-keto aldehyde. In the U-shaped molecule, the five-membered ring approximates an envelope, with the methylene C atom adjacent to the quaternary C atom being the flap, and the methyl and isopropyl substituents lying to the same side of the ring. The dihedral angles between the four nearly coplanar atoms of the five-membered ring and the flap and the aromatic ring are 35.74 (15) and 55.72 (9)°, respectively. The bond angles around the S atom are in the range from 103.26 (12) to 120.65 (14)°. In the crystal, molecules are linkedviaN—H...O hydrogen bonds, forming a chain along theaaxis.

scholarly journals Crystal structure of diaphorin methanol monosolvate isolated from Diaphorina citri Kuwayama, the insect vector of citrus greening disease

2018 ◽  
Vol 74 (4) ◽  
pp. 445-449 ◽  
Author(s):  
D. Marian Szebenyi ◽  
Irina Kriksunov ◽  
Kevin J. Howe ◽  
John S. Ramsey ◽  
David G. Hall ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Asian Citrus Psyllid ◽  
Insect Vector ◽  
Diaphorina Citri ◽  
Relative Configuration ◽  
Citrus Greening Disease ◽  
Compound C ◽  
Curr Biol ◽  
Greening Disease

The title compound C22H39NO9·CH3OH [systematic name: (S)-N-((S)-{(2S,4R,6R)-6-[(S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(hydroxy)methyl)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide methanol monosolvate], was isolated from the Asian citrus psyllid, Diaphorina citri Kuwayama, and crystallizes in the space group P21. `Candidatus Profftella armatura' a bacterial endosymbiont of D. citri, biosynthesizes diaphorin, which is a hybrid polyketide–nonribosomal peptide comprising two highly substituted tetrahydropyran rings joined by an N-acyl aminal bridge [Nakabachi et al. (2013). Curr. Biol. 23, 1478–1484]. The crystal structure of the title compound establishes the complete relative configuration of diaphorin, which agrees at all nine chiral centers with the structure of the methanol monosolvate of the di-p-bromobenzoate derivative of pederin, a biogenically related compound whose crystal structure was reported previously [Furusaki et al. (1968). Tetrahedron Lett. 9, 6301–6304]. Thus, the absolute configuration of diaphorin is proposed by analogy to that of pederin.

scholarly journals Crystal structure of (E)-N′-{[(1R,3R)-3-isopropyl-1-methyl-2-oxocyclopentyl]methylidene}-4-methylbenzenesulfonohydrazide

2015 ◽  
Vol 71 (2) ◽  
pp. o99-o100 ◽  
Author(s):  
David Tymann ◽  
Dina Christina Dragon ◽  
Christopher Golz ◽  
Hans Preut ◽  
Carsten Strohmann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Title Compound ◽  
Membered Ring ◽  
Dihedral Angles ◽  
Relative Configuration ◽  
Axis Direction ◽  
Compound C ◽  
A Chain

The title compound, C17H24N2O3S, was synthesized in order to determine the relative configuration of the corresponding β-keto aldehyde. In the U-shaped molecule, the five-membered ring approximates an envelope with the methylene atom adjacent to the quaternary C atom being the flap. The dihedral angles between the four nearly coplanar atoms of the five-membered ring and the flap and the aromatic ring are 38.8 (4) and 22.9 (2)°, respectively. The bond angles around the S atom are in the range 104.11 (16)–119.95 (16)°. In the crystal, molecules are linkedviaN—H...O by hydrogen bonds, forming a chain along thea-axis direction.

Carbon subsulfide C3S2 – synthesis by flash vacuum pyrolysis and crystal structure determination

2020 ◽  
Vol 75 (11) ◽  
pp. 997-1004
Author(s):  
Petra Krieger-Beck ◽  
Jörg Daniels ◽  
Johannes Beck
Keyword(s):  
Crystal Structure ◽  
Structure Determination ◽  
Thermal Conversion ◽  
Preparative Scale ◽  
Flash Vacuum Pyrolysis ◽  
Compound C ◽  
Vacuum Pyrolysis ◽  
Unknown Structure ◽  
Insight Into

AbstractCarbon subsulfide C3S2 can be produced on a preparative scale by flash vacuum pyrolysis (FVP). The precursor 5-(methylthio)-3H-1,2-dithiole-3-thione (C4H4S4) proved to be particularly suitable and yields up to 8% could be achieved on evaporation at T = 180 °C and pyrolysis of the vapour at 950 °C. The other precursors tested, C4S6 and C6S8, were far less productive. Insight into the thermal conversion of C4S6 was gained by isolation and structure determination of a new isomer of the sulur-carbon compound C8S8, which is formed on thermal treatment of C4S6 at T = 330 °C. The formation of C8S8 can be interpreted by sulfur cleavage from C4S6. Crystal growth by sublimation below 0 °C allowed for the determination of the crystal structure of C3S2. The five-atomic molecules are linear and arranged in a typical pattern analogous to the crystal structures of I2, CS2 and CSe2. The reaction of C3S2 with bromine is known to give C3Br6S2 of yet unknown structure. By sublimation of C3Br6S2 in air, 4,5-dibromo-1,2-dithiol-3-one (C3Br2OS2) was obtained, representing the product of bromine abstraction and oxidation. This substantiates the former suggestion for C3Br6S2 to have the structure of a hexabromodithiolane.

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.

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