scholarly journals Crystal, molecular and electronic structure of (5S,11R,11aS)-11-hydroxy-5-methyl-1,2,3,4,5,6,11,11a-octahydropyrido[1,2-b]isoquinolin-5-ium iodide

2018 ◽  
Vol 11 (2) ◽  
pp. 94-98
Author(s):  
Július Sivý ◽  
Peter Šafář ◽  
Jozefína Žúžiová
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Absolute Configuration ◽  
Structure Determination ◽  
Chair Conformation ◽  
Heterocyclic Ring ◽  
Compound C ◽  
Out Of Plane ◽  
Plane Displacement ◽  
Molecular And Electronic Structure

Abstract The title compound, C14H20INO, is a molecule with three stereogenic centres. It absolute configuration was derived from the synthesis and confirmed by structure determination (AD, Flack (Parsons’) parameter: 0.031 (8)). The expected stereochemistry of atoms N1 was confirmed to be S, C5 was confirmed to S, C6 was confirmed to R. The central N-heterocyclic ring is not planar and adopts a half-chair conformation. A calculation of least-squares planes showed that these rings are puckered in such a manner that the five atoms: C5, C6, C7, C12 and C13 (the second ring: C1, C2, C3, C4, C5 and N1) are planar, while atom N1 is displaced from these plane with the out-of-plane displacement of −0.694 (4) and −0.670 (5) Å in the second ring, respectively. Dihedral angle between the planes of the central N-heterocyclic rings is 23.4 (2)°. Crystal structure is also stabilized by C—H···O hydrogen interactions.

scholarly journals Crystal and molecular structure of (9aS,10S)-6-Oxo-6,7,8,9,9a,10-hexahydro-4H-thieno-[2,3-b]quinolizin-10-yl acetate

2016 ◽  
Vol 9 (2) ◽  
pp. 180-183 ◽  
Author(s):  
Viktor Vrábel ◽  
Július Sivý ◽  
Peter Šafař ◽  
Štefan Marchalín
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Absolute Configuration ◽  
Structure Determination ◽  
Crystal And Molecular Structure ◽  
Chair Conformation ◽  
Chiral Molecule ◽  
Compound C ◽  
Out Of Plane ◽  
Plane Displacement

Abstract The title compound, C13H15NO3S, is a chiral molecule with two stereogenic centres. Its absolute configuration was derrived from the synthesis and confirmed by structure determination. The expected stereochemistry of atoms C5 and C6 was confirmed to be S. The central N-heterocyclic rings are not planar and adopt a half-chair conformation. A calculation of least-squares planes showed that these rings are puckered in such a manner that the five atoms C1, C2, C3, C5 and N1 (second ring: N1, C6, C7, C10 and C11) are planar, while atoms C4 (C5) are displaced from these planes with the out-of-plane displacement of 0.582 (3) Å and 0,666 (2) Å in the second ring, respectively. Dihedral angle between the planes of the central N-heterocyclic rings is 40.0 (1)°. Crystal structure is stabilized by C—H···O hydrogen interactions.

scholarly journals Crystal, molecular and electronic structure of (5S,8aS)-5-methyl-4,6,7,8,8a,9-hexahydrothieno-[ 3,2-f] indolizinium iodide

2014 ◽  
Vol 7 (2) ◽  
pp. 73-76
Author(s):  
Viktor Vrábel ◽  
Július Sivý ◽  
Peter Šafař ◽  
Jozefína Žúžiová
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Absolute Configuration ◽  
Title Compound ◽  
Chair Conformation ◽  
Membered Ring ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Dispersion Effects ◽  
Molecular And Electronic Structure

Abstract The molecules of the title compound, C11H16NS·I, crystallize as single enantiomer with two stereogenic centre, their absolute configuration were confirmed by anomalous dispersion effects in diffraction measurements on the crystals. The conformation of the pyrrolidine ring is close to that of an envelope, with the flap atom N1 displaced by 0.661 (2) A from the plane of the oder remaining four atoms. The central six-membered ring of the indolizine moiety adopt a half-chair conformation with atom C5 displaced by -0.686 (2) Å from the plane of the oder remaining five atoms. The crystal structure of the title compound is stabilized by C-H···I···H-C hydrogen interactions.

Crystal, molecular and electronic structure of (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethylhexahydro-[1,3]dioxolo[4,5-g] indolizin-7(3aH)-one

2015 ◽  
Vol 8 (1) ◽  
pp. 22-26 ◽  
Author(s):  
Viktor Vrábel ◽  
Július Sivý ◽  
Peter Šafař ◽  
Jozefína Žúšiová
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Absolute Configuration ◽  
Title Compound ◽  
Membered Ring ◽  
The Other ◽  
Boat Conformation ◽  
Compound C ◽  
Dispersion Effects ◽  
Molecular And Electronic Structure

Abstract Molecules of the title compound, C13H21NO3, crystallize as single enantiomers with four stereogenic centres, their absolute configuration were confirmed by anomalous dispersion effects determined by diffraction measurements on the crystals. Conformations of the pyrrolidine and 1,3-oxolane rings are close to that of an envelope, with the flap atoms displaced by −0.205 (1) and −0.449 (1) Å, respectively, from the plane of the other remaining four atoms. The central six-membered ring of the indolizine moiety adopts a nearly perfect boat conformation, with two atoms displaced by 0.575 (1) and 0.603 (1) Å from the plane of the other remaining four atoms. Crystal structure of the title compound is stabilized by C−H···O hydrogen interactions.

(3R,4R)-(–)-3-Hydroxymethyl-4-phenyl-2-o-toluoyl-1,2,3,4-tetrahydroisoquinoline

2006 ◽  
Vol 62 (5) ◽  
pp. o1774-o1776 ◽  
Author(s):  
Andrzej Gzella ◽  
Maria Chrzanowska ◽  
Agnieszka Dreas ◽  
Michał S. Kaczmarek ◽  
Zenon Woźniak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Absolute Configuration ◽  
Title Compound ◽  
Phenyl Ring ◽  
Heterocyclic Ring ◽  
Hydroxymethyl Group ◽  
Envelope Conformation ◽  
Compound C ◽  
The Absolute

The absolute configuration of the title compound, C24H23NO2, has been confirmed as 3R,4R. The hydroxymethyl group and phenyl ring at the asymmetric C atoms exhibit α and β orientations, respectively, and the non-planar heterocyclic ring of the tetrahydroisoquinoline system adopts an envelope conformation. The crystal structure is stabilized through hydrogen bonds.

6′′-Methoxy-1′-methyl-4′-phenylacenaphthene-1-spiro-2′-pyrrolidine-3′-spiro-3′′-chroman-2,4′′-dione

2007 ◽  
Vol 63 (11) ◽  
pp. o4412-o4412 ◽  
Author(s):  
T. Augustine ◽  
V. Ramkumar ◽  
S. Arul Antony ◽  
Charles. C. Kanakam
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Chair Conformation ◽  
Heterocyclic Ring ◽  
Envelope Conformation ◽  
Compound C

In the crystal structure of the title compound, C31H25NO4, the five-membered heterocyclic ring is in an envelope conformation and the dihydropyrone ring is in a half-chair conformation.

(1R,4S,8R,12S,13S,14R,16S,19R)-14-Hydroxy-7,7-dimethyl-17-methylene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadec-19-yl acetate

2007 ◽  
Vol 63 (11) ◽  
pp. o4439-o4439
Author(s):  
Hao Shi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Absolute Configuration ◽  
Title Compound ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
The Absolute

The title compound, C22H26O8, prepared from the natural diterpenoid Macrocalyxin J, is built up from five fused rings. Cyclohenane ring A adopts a chair conformation, ring B exists in a screw-boat conformation and ring C adopts a boat conformation; the two five membered rings adopt envelope conformations. Two unique molecules are present in the asymmetric unit; both independent molecules have the same absolute configuration, the absolute configuration being deduced from the chirality of Macrocalyxin A, which was isolated from the same plant (i.e. Rabdosia macrocalyx) as Macrocalyxin J. The crystal structure displays intermolecular O—H...O hydrogen bonds.

scholarly journals Crystal structure of (9S,10S)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 4-methylbenzenesulfonate

2015 ◽  
Vol 71 (12) ◽  
pp. o1082-o1083 ◽  
Author(s):  
Waseem Gul ◽  
Ahmed Galal ◽  
Mahmoud A. ElSohly ◽  
Paulo Carvalho
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Chair Conformation ◽  
Heterocyclic Ring ◽  
Helical Chain ◽  
Aromatic Rings ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Methylene Group

In the structure of the title compound, C30H40O6S, the cyclohexene and heterocyclic rings are linked by a double bond. The cyclohexene ring has a half-chair conformation (the methylene group adjacent to the hydroxy substituent lies above the remaining atoms) and the hydroxy and ethoxy groups have equatorial and bisectional dispositions, respectively. The heterocyclic ring has an envelope conformation (with the CMe2C atom being the flap). The dihedral angle between the aromatic rings is 53.88 (10)°. A long intramolecular C—H...S interaction is noted. In the molecular packing, hydroxy-O—H...O(sulfonate) hydrogen bonds lead to a helical chain along [010]. Connections between chains are of the type methyl-C—H...O(sulfonate) and lead to supramolecular layers that lie parallel to (001). The studied crystal was an inversion twin.

scholarly journals Crystal structure of (1S,2R,4S)-1-[(morpholin-4-yl)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

2015 ◽  
Vol 71 (1) ◽  
pp. 79-81 ◽  
Author(s):  
Rachid Outouch ◽  
Saadia Oubaassine ◽  
Mustapha Ait Ali ◽  
Larbi El Firdoussi ◽  
Anke Spannenberg
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Absolute Configuration ◽  
Title Compound ◽  
Chair Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Synthetic Procedure ◽  
Independent Molecules ◽  
The Absolute

The asymmetric unit of the title compound, C14H25NO3, contains two independent molecules with similar geometry. The morpholine and cyclohexane rings of both molecules adopt a chair conformation. Intramolecular O—H...N hydrogen bonds are observed. In the crystal, molecules are linked by O—H...O hydrogen bonds into chains parallel to the [101] direction. The chains are further connected through C—H...O hydrogen bonds forming undulating layers parallel to the (-101) plane. The absolute configuration was assigned by reference to an unchanging chiral centre in the synthetic procedure.

scholarly journals (1β,2α,3α,7α,11α,13β)-1,3,7,11-Tetraacetoxy-2,13-bis(benzyloxy)-21-methyl-19,21-secohetisan-19-al hemihydrate

2009 ◽  
Vol 65 (6) ◽  
pp. o1432-o1432 ◽  
Author(s):  
Feng-Zheng Chen ◽  
Qing-Xiang Xiang ◽  
Yuan-Qin Zhang ◽  
Jun-Ru Xiong
Keyword(s):  
Crystal Structure ◽  
Organic Molecule ◽  
Chair Conformation ◽  
Heterocyclic Ring ◽  
Membered Ring ◽  
Boat Conformation ◽  
Solvent Water ◽  
Compound C ◽  
Benzene Rings ◽  
Carbocyclic Rings

In the crystal structure of the title compound, C43H46NO13·0.5H2O, the molecule assumes a U-shaped conformation, the terminal benzene rings being approximately parallel and partially overlapped with each other. The molecule contains eight alicyclic and heterocyclic rings. The cyclohexane rings adopt chair conformations, the other three six-membered carbocyclic rings form a bicyclo[2.2.2]octane system with a boat conformation for each six-membered ring, the six-membered heterocyclic ring has a chair conformation and both of the five-membered rings have envelope conformations. The solvent water molecule links with the organic moleculeviaclassic O—H...O and weak C—H...O hydrogen bonding in the crystal structure.

5,10,15,20-Tetrakis(diphenylmethyl)porphyrin - A Nonplanar Porphyrin with Intermediate Degree of Ruffling

1999 ◽  
Vol 54 (5) ◽  
pp. 662-666 ◽  
Author(s):  
Steffen Runge ◽  
Mathias O. Senge ◽  
Karin Ruhlandt-Senge
Keyword(s):  
Crystal Structure ◽  
Structure Determination ◽  
Title Compound ◽  
Spectroscopic Data ◽  
Crystal Structure Determination ◽  
Free Base ◽  
Out Of Plane ◽  
Intermediate Degree ◽  
Plane Displacement

The title compound was prepared by condensation of pyrrole and diphenylacetaldehyde in 16% yield. Based on spectroscopic data, the free base porphyrin exhibits a nonplanar macrocycle in solution with a degree of distortion between that of 5,10,15,20-tetracyclohexylporphyrin and 5,10,15,20-tetra(t-butyl)porphyrin. A crystal structure determination of the cobalt(II) complex reveals a ruffled macrocycle conformation with an average out-of-plane displacement of the meso carbon atoms by 0.55 Å.

Sign in / Sign up

Export Citation Format

Share Document