scholarly journals Ethyl 3,4-bis(acetyloxy)-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate

IUCrData ◽  
2020 ◽  
Vol 5 (10) ◽  
Author(s):  
Sofia Dallasta Pedroso ◽  
Ignez Caracelli ◽  
Julio Zukerman-Schpector ◽  
Monica Soto-Monsalve ◽  
Regina H. De Almeida Santos ◽  
...  
Keyword(s):  
Carbon Atom ◽  
Torsion Angle ◽  
Molecular Packing ◽  
Membered Ring ◽  
The Other ◽  
Bond Angles ◽  
Axis Direction ◽  
Notable Feature ◽  
Compound C ◽  
Supramolecular Chains

The title pyrrolidine compound, C18H23NO7, is a tetra-substituted species in which the five-membered ring has a twisted conformation with the twist occurring in the C—C bond bearing the adjacent acetyloxy substituents; the Cm—Ca—Ca—Cp torsion angle is −40.76 (18)° [m = methylene, a = acetyloxy and p = phenyl]. The N atom, which is sp 2-hybridized [sum of bond angles = 359.4°], bears an ethylcarboxylate substitutent and is connected to a methylene-C atom on one side and a carbon atom bearing a 4-methoxyphenyl group on the other side. Minor disorder is noted in the ethylcarboxylate substituent as well as in one of the acetyloxy groups; the major components of the disorder have site occupancies of 0.729 (9) and 0.62 (3), respectively. The most notable feature of the molecular packing is the formation of helical, supramolecular chains aligned along the b-axis direction whereby the carbonyl-O atom not involved in a disordered residue accepts C—H...O interactions from methylene-H and two-C atom separated methine-H atoms to form a six-membered {...HCCCH...O} synthon.

scholarly journals Crystal structure of 1,1,2,2-tetramethyl-1,2-bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)disilane

2015 ◽  
Vol 71 (11) ◽  
pp. o888-o888 ◽  
Author(s):  
Christian Godemann ◽  
Anke Spannenberg ◽  
Torsten Beweries
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Bond Length ◽  
Intermolecular Interactions ◽  
Torsion Angle ◽  
Title Compound ◽  
Molecular Packing ◽  
Steric Strain ◽  
Compound C ◽  
Supramolecular Chains

The molecular structure of the title compound, C22H38Si2, features atransarrangement of the cyclopentadienyl rings to avoid steric strain [C—Si—Si—C torsion angle = −179.0 (5)°]. The Si—Si bond length is 2.3444 (4) Å. The most notable intermolecular interactions in the molecular packing are C—H...π contacts that lead to the formation of wave-like supramolecular chains along thebaxis.

scholarly journals (1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis

2018 ◽  
Vol 74 (3) ◽  
pp. 414-418
Author(s):  
Julio Zukerman-Schpector ◽  
Monica Soto-Monsalve ◽  
Regina H. De Almeida Santos ◽  
Angelo H. L. Machado ◽  
Carlos Roque D. Correia ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Axis Direction ◽  
Compound C ◽  
Hirshfeld Analysis ◽  
Supramolecular Chains

In the title compound, C28H34N2O5, the adjacent ester and nitrobenzene substituents are connectedviaan intramolecular methylene-C—H...π(nitrobenzene) interaction and the molecule approximates to a U-shape. The dihydropyrrole ring (r.m.s. deviation = 0.003 Å) is almost co-planar with the carboxylate residue [Cm—N—C1—Oc(m = methine, c = carboxyl) torsion angle = 1.8 (4)°] but is orthogonal to the 4-methoxybenzene ring [dihedral angle = 84.34 (17)°]. In the crystal, methylene-C—H...O(carbonyl) interactions lead to linear supramolecular chains along theb-axis direction, which pack without directional interactions between them. The analysis of the calculated Hirshfeld surface points to the importance of weak interatomic H...H, O...H/H...O and C...H/H...C contacts in the crystal.

scholarly journals 3-(Adamantan-1-yl)-4-benzyl-1H-1,2,4-triazole-5(4H)-thione

2014 ◽  
Vol 70 (7) ◽  
pp. o766-o767 ◽  
Author(s):  
Fatmah A. M. Al-Omary ◽  
Hazem A. Ghabbour ◽  
Ali A. El-Emam ◽  
C. S. Chidan Kumar ◽  
Hoong-Kun Fun
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Triazole Ring ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Supramolecular Chains

The title compound, C19H23N3S, is a functionalized triazoline-3-thione derivative. The benzyl ring is almost normal to the planar 1,2,4-triazole ring (r.m.s. deviation = 0.007 Å) with a dihedral angle of 86.90 (7)°. In the crystal, molecules are linked by pairs of N—H...S hydrogen bonds, forming inversion dimers that encloseR22(8) loops. The crystal packing is further stabilized by weak C—H...π interactions that link adjacent dimeric units into supramolecular chains extending along thea-axis direction.

scholarly journals Crystal structure of 2-methoxy-2-[(4-methylphenyl)sulfanyl]-1-phenylethan-1-one

2015 ◽  
Vol 71 (1) ◽  
pp. o3-o4 ◽  
Author(s):  
Julio Zukerman-Schpector ◽  
Paulo R. Olivato ◽  
Henrique J. Traesel ◽  
Jéssica Valença ◽  
Daniel N. S. Rodrigues ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Torsion Angle ◽  
Compound C ◽  
Supramolecular Chains

In the title β-thiocarbonyl compound, C16H16O2S, the carbonyl and methoxy O atoms are approximately coplanar [O—C—C—O torsion angle = −18.2 (5)°] andsynto each other, and the tolyl ring is orientated to lie over them. The dihedral angle between the planes of the two rings is 44.03 (16)°. In the crystal, supramolecular chains are formed along thecaxis mediated by C—H...O interactions involving methine and methyl H atoms as donors, with the carbonyl O atom accepting both bonds; these pack with no specific intermolecular interactions between them.

scholarly journals Crystal structure of tetraethyl 27,30-dioxo-7,12,20,25-tetra-tert-butyl-3,16-dioxa-9,22,28,31-tetrathiaheptacyclo[21.3.1.11,5.14,8.110,14.114,18.117,21]dotriaconta-4,6,8(29),10,12,17,19,21(32),23,25-decaene-2,2,15,15-tetracarboxylate

2015 ◽  
Vol 71 (10) ◽  
pp. o778-o779
Author(s):  
Mehmet Akkurt ◽  
Jerry P. Jasinski ◽  
Shaaban K. Mohamed ◽  
Omran A. Omran ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Membered Ring ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Tert Butyl ◽  
Envelope Conformation ◽  
Compound C ◽  
A Chain

The asymmetric unit of the title compound, C54H64O12S4, consists of one half of the molecule, which is located on an inversion centre. The heterocyclic six-membered ring adopts a distorted envelope conformation with the spiro C atom as the flap. In the crystal, molecules are linked by weak C—H...O hydrogen bonds with anR22(14) motif, forming a chain along theb-axis direction.

scholarly journals 5-[(2-Hydroxyethyl)(methyl)amino]thiophene-2-carbaldehyde

2014 ◽  
Vol 70 (6) ◽  
pp. o724-o724
Author(s):  
Xian-Shun Sun ◽  
Nan-Qi Shao ◽  
Dan-Dan Li
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Thiophene Ring ◽  
Aldehyde Group ◽  
Maximum Deviation ◽  
Axis Direction ◽  
Compound C ◽  
Supramolecular Chains

In the title compound, C8H11NO2S, the aldehyde group is approximately coplanar with the thiophene ring [maximum deviation = 0.023 (2) Å]. In the crystal, molecules are linked by O—H...O hydrogen bonds into supramolecular chains propagating along thea-axis direction.

scholarly journals Di-tert-butyl 1-[2-hydroxy-3-(methylsulfanyl)propyl]hydrazine-1,2-dicarboxylate

2014 ◽  
Vol 70 (8) ◽  
pp. o843-o843
Author(s):  
Xiao-Guang Bai ◽  
Xiao-Yu Yang ◽  
Ju-Xian Wang
Keyword(s):  
Hydrogen Bonds ◽  
Hydrazine Hydrate ◽  
Title Compound ◽  
Axis Direction ◽  
Tert Butyl ◽  
Compound C ◽  
Supramolecular Chains

The title compound, C14H28N2O5S, was synthesized by the reaction of 2-[(methylsulfanyl)methyl]oxirane with di-tert-butyl oxalate in hydrazine hydrate. In the crystal, molecules are linked by N—H...O and O—H...O hydrogen bonds into supramolecular chains propagating along theb-axis direction.

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.

scholarly journals 1-Methyl-3,3-bis(phenylsulfanyl)piperidin-2-one

2012 ◽  
Vol 68 (6) ◽  
pp. o1793-o1794
Author(s):  
Ignez Caracelli ◽  
Paulo R. Olivato ◽  
Carlos R. Cerqueira Jr ◽  
Jean M. M. Santos ◽  
Seik Weng Ng ◽  
...  
Keyword(s):  
Phenyl Ring ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Chair Conformation ◽  
The Other ◽  
Dihedral Angles ◽  
Compound C ◽  
Phenyl Rings ◽  
Twisted Boat ◽  
Supramolecular Chains

The piperidone ring in the title compound, C18H19NOS2, is in a distorted half-chair conformation, distorted towards a twisted boat, with the central methylene C atom of the propyl backbone lying 0.606 (2) Å out of the plane defined by the other five atoms (r.m.s. deviation = 0.1197 Å). One of the S-bound phenyl rings is almost perpendicular to the least-squares plane through the piperidone ring, whereas the other is splayed [dihedral angles = 75.97 (6) and 44.21 (7)°, respectively]. The most prominent feature of the crystal packing is the formation of helical supramolecular chains along the b axis sustained by C—H...O interactions. The chains are consolidated into a three-dimensional architecture via C—H...π interactions whereby one S-bound phenyl ring accepts two C—H...π contacts.

scholarly journals 1-Cyclohexyl-6,7-dimethoxy-1,4-dihydronaphthalene

2014 ◽  
Vol 70 (6) ◽  
pp. o671-o671 ◽  
Author(s):  
Shao-Yuan Chen ◽  
Ya-Ping Zhang ◽  
Bing Huang ◽  
Jia-Jun Yu ◽  
Wei-Yong Shi
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Chair Conformation ◽  
Ficus Carica ◽  
Cyclohexane Ring ◽  
Boat Conformation ◽  
Axis Direction ◽  
Compound C ◽  
Supramolecular Chains

The title compound, C18H24O2, was isolated from the leaves extract ofFicus caricaL. The cyclohexane ring displays a chair conformation whereas the cyclohexa-1,4-diene ring adopts a flattened boat conformation with methyl C atoms at the prow and stern. In the crystal, molecules are linked by weak C—H...O hydrogen bonds into supramolecular chains propagated along theb-axis direction.

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