scholarly journals (4S,5R)-4-Benzyloxy-5-[4-(cyclohexanecarbonyl)phenyl]-1-(4-methoxybenzyl)pyrrolidin-2-one

2014 ◽  
Vol 70 (4) ◽  
pp. o419-o420
Author(s):  
Yan-Jiao Gao ◽  
Jie Ma ◽  
Xiao Zheng
Keyword(s):  
Title Compound ◽  
Cross Coupling ◽  
Chair Conformation ◽  
Relative Orientation ◽  
Carbonyl Groups ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
The Core ◽  
Compound C ◽  
Unexpected Product

The title compound, C32H35NO4, is an unexpected product obtained in the SmI2-mediated radical cross-coupling of a lactam 2-pyridyl sulfone with an arone. The asymmetric unit contains two molecules. In both molecules, the core pyrrolidinone ring adopts an approximate envelope conformation (with the C atom bearling the benzyloxy substituent as the flap) and the cyclohexyl ring has a chair conformation. The relative orientation of the two substitutent groups at the 4- and 5-positions of the pyrrolidinone ring isantiin both molecules, with O(benzyloxy)—C—C—C(benzene) torsion angles of 150.8 (3) and 154.2 (2)°. In the crystal, C—H...O interactions involving carbonyl groups as acceptors lead to the formation of a tape motif propagating parallel to thea-axis direction.

scholarly journals Crystal structure of bis(N-methyl-N-phenylamino)trisulfane

2015 ◽  
Vol 71 (7) ◽  
pp. 836-839 ◽  
Author(s):  
George Barany ◽  
Matthew J. Henley ◽  
Lauren A. Polski ◽  
Alayne L. Schroll ◽  
Victor G. Young
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
The Other ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Bond Lengths ◽  
The Core ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C14H16N2S3, crystallized with two independent molecules [(1a) and (1b)] in the asymmetric unit. Both molecules display a pseudo-transconformation. The two consecutive S—S bond lengths of the trisulfane unit of molecule (1a) are 2.06 (3) and 2.08 (3) Å, and 2.08 (3) and 2.07 (2) Å for molecule (1b). Torsion angles about each of the two S—S bonds are 86.6 (2) and 87.0 (2)° for (1a), and −84.6 (2) and −85.9 (2)° for (1b). The core atoms,viz.the N—S—S—S—N moiety, of the two molecules superimpose well if one is inverted on the other, but the phenyl groups do not. Thus, the two units are essentially conformational enantiomers. In molecule (1a), the two phenyl rings are inclined to one another by 86.7 (3)°, and in molecule (1b), by 81.1 (3)°. In the crystal, molecules are linkedviaC—H...π interactions, forming sheets lying parallel to (010).

scholarly journals (S)-2-[(4-Fluorophenyl)formamido]-3-phenylpropanoic acid

IUCrData ◽  
2020 ◽  
Vol 5 (7) ◽  
Author(s):  
Kathleen S. Lee ◽  
Luke Turner ◽  
Cynthia B. Powell ◽  
Eric W. Reinheimer
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Phenyl Ring ◽  
Room Temperature ◽  
Solid Phase ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Independent Molecules

The title compound, C16H14FNO3, was synthesized via solid phase methods; it exhibits monoclinic (P21) symmetry at room temperature. The two independent molecules that comprise the asymmetric unit display distinct torsion angles of 173.2 (2) and 72.6 (2)° along the central sp 3 C—N bond. In the crystal, hydrogen bonding through N—H...O contacts couples the asymmetric unit molecules into pairs that align in layers extending parallel to (100) via additional O—H...O interactions. The phenyl ring of one independent molecule was found to be disordered over two sets of sites in a 0.55 (3):0.45 (3) ratio.

scholarly journals 6-(Hex-5-enyloxy)naphthalene-2-carboxylic acid

2014 ◽  
Vol 70 (6) ◽  
pp. o696-o697
Author(s):  
Md. Lutfor Rahman ◽  
H. T. Srinivasa ◽  
Mashitah Mohd. Yusoff ◽  
Huey Chong Kwong ◽  
Ching Kheng Quah
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Carbonyl Groups ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H18O3, comprises three independent molecules with similar geometries. In each molecule, the carbonyl group is twisted away from the napthalene ring system, making dihedral angles of 1.0 (2), 1.05 (19)° and 1.5 (2)°. The butene group in all three molecules are disordered over two sets of sites, with a refined occupancy ratio of 0.664 (6):0.336 (6). In the crystal, molecules are oriented with respect to their carbonyl groups, forming head-to-head dimersviaO—H...O hydrogen bonds. Adjacent dimers are further interconnected by C—H...O hydrogen bonds into chains along thea-axis direction. The crystal structure is further stabilized by weak C—H...π interactions.

scholarly journals (1R,4R,6S,7R)-5,5-Dibromo-1,4,8,8-tetramethyltricyclo[5.4.1.04,6]dodecan-12-one

2014 ◽  
Vol 70 (5) ◽  
pp. o526-o526 ◽  
Author(s):  
Mohamed Zaki ◽  
Ahmed Benharref ◽  
Jean-Claude Daran ◽  
Moha Berraho
Keyword(s):  
Title Compound ◽  
Chair Conformation ◽  
Membered Ring ◽  
The Other ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Cedrus Atlantica ◽  
Compound C ◽  
Independent Molecules

The title compound, C16H24Br2O, was synthesized from the reaction of β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from Atlas cedar (Cedrus atlantica). The asymmetric unit contains two independent molecules with similar conformations. Each molecule is built up from two fused seven-membered rings and an additional three-membered ring. In both molecules, one of the seven-membered rings has a chair conformation, whereas the other displays a screw-boat 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 3-(3-oxo-2,3,4,4a,5,6-hexahydrobenzo[h]cinnolin-2-yl)propionic acid

2014 ◽  
Vol 70 (10) ◽  
pp. o1088-o1089
Author(s):  
Fiorella Meneghetti ◽  
Daniela Masciocchi ◽  
Arianna Gelain ◽  
Stefania Villa
Keyword(s):  
Chair Conformation ◽  
Membered Ring ◽  
Side Chain ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules ◽  
Twisted Boat

The asymmetric unit of the title compound, C15H16N2O3, contains two independent molecules, which present a different conformation of the carboxylic acid side chain [C—C—C—OH torsion angles = 65.3 (7) and −170.1 (5)°]. In both molecules, the dihydropyridazinone ring adopts a geometry intermediate between a twisted-boat and a half-chair conformation, while the central six-membered ring is almost in a half-boat conformation. In the crystal, molecules are linked by O—H...Ok(k = ketone) hydrogen bonds, generating [01-1] chains. Aromatic π–π stacking contacts between the benzene and the dihydropyridazinone rings [centroid–centroid distance [3.879 (9) Å] are also observed.

scholarly journals Methyl 2-(4a,8-Dimethyl-7-oxodecahydronaphthalen-2-yl)acrylate

2012 ◽  
Vol 68 (8) ◽  
pp. o2391-o2391 ◽  
Author(s):  
Mohamed Tebbaa ◽  
Ahmed Benharref ◽  
Jean-Claude Daran ◽  
Latifa Barkaoui ◽  
Moha Berraho
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Aerial Part ◽  
Chair Conformation ◽  
Carbonyl Groups ◽  
Compound C ◽  
Dittrichia Viscosa

The title compound, C16H24O3, was isolated from the aerial part ofInula Viscosa(L) Aiton [orDittrichia Viscosa(L) Greuter]. The molecule contains two fused (trans) six-membered rings which both exibit a chair conformation. In the crystal, molecules are linked into chains along [100] by weak C—H...O hydrogen bonds involving the methyl and carbonyl groups.

scholarly journals (Z)-N-[1-(Aziridin-1-yl)-2,2,2-trifluoroethylidene]-4-bromoaniline

2014 ◽  
Vol 70 (5) ◽  
pp. o550-o550
Author(s):  
Alexander S. Bunev ◽  
Maksim A. Vasiliev ◽  
Gennady I. Ostapenko ◽  
Alexander S. Peregudov ◽  
Victor N. Khrustalev
Keyword(s):  
Title Compound ◽  
Inversion Center ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Independent Molecules

The title compound, C10H8BrF3N2, crystallizes with two independent molecules in the asymmetric unit, which can be considered as being related by a pseudo-inversion center, so their conformations are different; the corresponding N=C—N—C torsion angles are 54.6 (5) and −50.5 (5)°. In the crystal, molecules related by translation in [001] interact through short intermolecular Br...F contacts [3.276 (2) and 3.284 (2) Å], thus forming two types of crystallographically independent chains.

scholarly journals 1-Methyl-3-(2-methylphenyl)-3a-nitro-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrole

2012 ◽  
Vol 68 (6) ◽  
pp. o1735-o1735
Author(s):  
S. Sundaramoorthy ◽  
N. Sivakumar ◽  
M. Bakthadoss ◽  
D. Velmurugan
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Chair Conformation ◽  
The Other ◽  
Asymmetric Unit ◽  
Pyran Ring ◽  
Pyrrolidine Ring ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the title compound, C19H20N2O3, contains two independent molecules in both of which the pyrrolidine ring adopts an envelope conformation, but with a C atom as the flap in one molecule and the N atom in the other. The pyran ring adopts a half-chair conformation in both molecules. In the crystal, molecules are linked via C—H...O hydrogen bonds and C—H...π interactions.

scholarly journals 3-(4-Bromophenyl)cyclopent-2-en-1-one

2014 ◽  
Vol 70 (6) ◽  
pp. o692-o693
Author(s):  
Endrit Shurdha ◽  
Kelsey Dees ◽  
Hannah A. Miller ◽  
Scott T. Iacono ◽  
Gary J. Balaich
Keyword(s):  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Relative Orientation ◽  
Weak Hydrogen Bond ◽  
Torsion Angles ◽  
Face To Face ◽  
Compound C ◽  
Side Face

In the title compound, C11H9BrO, the cyclopentenone ring is almost planar with an r.m.s. deviation of 0.0097 Å. The largest inter-ring torsion angles [2.4 (3), 1.3 (3) and 3.53 (2)°] reveal only a very small twist between the rings, and suggest that the two rings are conjugated. The molecule is slightly bowed, as shown by the small dihedral angle between the rings [5.3 (1)°]. The crystal packing pattern consists of parallel sheets that stack parallel to theacplane. Each sheet consists of molecules that pack side-to-side with the same relative orientation of phenyl and cyclopentenone rings along thea- andc-axis directions. Slipped side-to-side, face-to-face and edge-to-face interactions exist between pairs of sheets with edge-to-edge and edge-to-face O...H—C(sp2) weak hydrogen-bond contacts. A relatively short edge-to-face contact (2.77 Å) also exists between pairs of sheets.

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