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(4-Benzyl-2-oxo-1,3-oxazolidin-5-yl)methyl methane-sulfonate.

ABSTRACT: The title compound, C(12)H(15)NO(5)S, features an approximately planar five-membered oxazolidin ring (r.m.s. deviation = 0.045 Å) with the peripheral benzyl and methyl methane-sulfonate residues lying to either side of the plane. In the crystal, N-H⋯O hydrogen bonds, involving one of the sulfur-bound oxo groups as acceptor, lead to the formation of supra-molecular chains along the b axis. These chains are reinforced by C-H⋯O contacts with the carbonyl O atom accepting three such inter-actions. The structure was refined as a racemic twin, with the major component being present 89% of the time.

SUBMITTER: Cunico W

PROVIDER: S-EPMC2979937 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(4S)-4-Benzyl-N-{[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]sulfon-yl}-2-oxo-1,3-oxazolidine-3-carboxamide.

Project description:The title compound, C(21)H(21)N(3)O(7)S, contains an oxazolidinone ring and a sulfonamide group, both characteristic for biologically and pharrmaceutically active compounds. Both stereogenic centres reveal an S absolute configuration. The two oxazolidinone rings are in an envelope conformation with the methyl-ene carbon flap atoms deviating by 0.428 (1) and 0.364 (2) Å from the best least-square planes formed by the four other ring atoms. An intra-molecular N-H⋯O hydrogen bond contributes to the folded conformation of the mol-ecule. In the crystal, weak inter-molecular C-H⋯O inter-actions connect the mol-ecules into helices along the the twofold screw axes.

| S-EPMC3007004 | biostudies-literature

Ammonium hydrogen (RS)-[(5-methyl-2-oxo-1,3-oxazolidin-3-yl)meth-yl]phospho-nate.

Project description:In the title compound, NH(4) (+)·C(5)H(9)NO(5)P(-), the five-membered methyl-oxazolidin-2-one unit is disordered over two positions, the major component having a site occupancy of 0.832 (9). A three-dimensional network of O-H⋯O and N-H⋯O hydrogen bonds stabilizes the crystal structure.

| S-EPMC2980211 | biostudies-literature

9-Benzyl-10-methyl-acridinium trifluoro-methane-sulfonate.

Project description:In the crystal structure of the title compound, C(21)H(18)N(+)·CF(3)OS(3) (-), the cations form inversion dimers through π-π inter-actions between the acridine ring systems. These dimers are further linked by C-H⋯π inter-actions. The cations and anions are connected by C-H⋯O, C-F⋯π and S-O⋯π inter-actions. The acridine and benzene ring systems are oriented at a dihedral angle of 76.8 (1)°with respect to each other. The acridine moieties are either parallel or inclined at an angle of 62.4 (1)° in the crystal structure.

| S-EPMC3006932 | biostudies-literature

1,3-Bis[2-(2-oxo-1,3-oxazolidin-3-yl)eth-yl]-1H-benzimidazol-2(3H)-one.

Project description:The mol-ecular structure of the title compound, C(17)H(20)N(4)O(5), contains a central fused-ring system, comprised of six- and five-membered rings. This unit is linked by C(2) chains to two 2-oxo-1,3-oxazolidine five-membered rings. The central fused-ring system is essentially planar, with a maximum deviation of 0.008 (1) Å from the mean plane. Both oxazolidine five-membered rings are also nearly planar, with maximum deviations of 0.090 (1) and 0.141 (1) Å.

| S-EPMC3051530 | biostudies-literature

9-(Methyl-sulfan-yl)acridinium trifluoro-methane-sulfonate.

Project description:In the crystal structure of the title compound, C(14)H(12)NS(+)·CF(3)SO(3) (-), N-H?O hydrogen bonds link cations and anions into ion pairs. Inversely oriented ion pairs form stacks through multidirectional ?-? inter-actions among the acridine units. The crystal structure features a network of C-H?O inter-actions among stacks and also long-range electrostatic inter-actions among ions. In the packing of the mol-ecules, the acridine units are nearly parallel in stacks or inclined at an angle of 33.07?(2)° in the four adjacent stacks with which they inter-act via weak C-H?O inter-actions. The methyl-sulfanyl group is twisted through an angle of 60.53?(2)° with respect to the acridine ring.

| S-EPMC2968655 | biostudies-literature

3-[2-(3-Methyl-quinoxalin-2-yl-oxy)eth-yl]-1,3-oxazolidin-2-one.

Project description:Two isomers were isolated during the reaction between 3-methyl-quinoxalin-2-one and bis-(2-chloro-ethyl)amine hydro-chloride. The crystal structure of one isomer has already been reported [Caleb, Bouhfid, Essassi & El Ammari (2009). Acta Cryst. E65, o2024-o2025], while that of the second isomer is the subject of this work. The title compound, C(14)H(15)N(3)O(3), has a new structure containing oxazolidine and quinoxaline rings linked by an eth-oxy group. The main difference between the two isomers is the position of the oxazolidine group with respect to the quinoxaline system. The dihedral angle between the fused planar rings and the oxazolidin-2-one ring is 41.63 (8)° in the title mol-ecule.

| S-EPMC2979098 | biostudies-literature

4-Methyl-2-oxo-2H-chromen-7-yl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(17)H(14)O(5)S, the coumarin ring system is nearly planar, with a maximum deviation of 0.034?(2)?Å from the mean plane. The dihedral angle between the benzene ring and the coumarin ring system is 56.11?(6)°. The crystal packing is stabilized by C-H?O hydrogen bonding, which forms a three-dimensional framework.

| S-EPMC3344128 | biostudies-literature

3,5-Dinitro-benzyl methane-sulfonate.

Project description:The title compound, C(8)H(8)N(2)O(7)S, an inter-mediate in the synthesis of N,N-bis-(2-hydroxy-ethyl)-3,5-dinitro-aniline, exists as a discrete mol-ecule; the nitro groups are twisted with respect to the aromatic system [dihedral angles = 17.0 (1) and 26.3 (1)°].

| S-EPMC2962102 | biostudies-literature

9-(4-Methyl-phenoxy-carbon-yl)-10-methyl-acridinium trifluoro-methane-sulfonate.

Project description:In the crystal structure of the title compound, C(22)H(18)NO(2) (+)·CF(3)SO(3) (-), adjacent cations are linked through C-H?? and ?-? inter-actions, and the cations and anions are connected by C-H?O and C-F?? inter-actions. The acridine and benzene ring systems are oriented at a dihedral angle of 3.0?(1)°. The carboxyl group is twisted at an angle of 83.1?(1)° relative to the acridine skeleton. The mean planes of adjacent acridine units are parallel or inclined at an angle of 75.2?(1)° in the crystal structure.

| S-EPMC2979660 | biostudies-literature

Crystal structure, Hirshfeld surface analysis, DFT and mol-ecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)eth-oxy]quinoline-4-carboxyl-ate.

Project description:In the mol-ecular structure of the title compound, C20H21N3O7, the quinoline ring system is slightly bent, with a dihedral angle between the phenyl and the pyridine rings of 3.47?(7)°. In the crystal, corrugated layers of mol-ecules extending along the ab plane are generated by C-H?O hydrogen bonds. The inter-molecular inter-actions were qu-anti-fied by Hirshfeld surface analysis and two-dimensional fingerprint plots. The most significant contributions to the crystal packing are from H?H (42.3%), H?O/O?H (34.5%) and H?C/ C?H (17.6%) contacts. Mol-ecular orbital calculations providing electron-density plots of the HOMO and LUMO as well as mol-ecular electrostatic potentials (MEP) were computed, both with the DFT/B3LYP/6-311?G++(d,p) basis set. A mol-ecular docking study between the title mol-ecule and the COVID-19 main protease (PDB ID: 6LU7) was performed, showing that it is a good agent because of its affinity and ability to adhere to the active sites of the protein.

| S-EPMC7784058 | biostudies-literature

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