Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2SR,3RS)-Methyl 2-(adamantan-1-yl)-3-phenyl-sulfonyl-3-(pyridin-2-ylsulfan-yl)propano-ate dichloro-methane hemisolvate.

ABSTRACT: The title compound, C(25)H(29)NO(4)S(2) 0.5CH(2)Cl(2), was obtained as a racemate. The pyridine and phenyl rings are arranged face-to-face, giving a weak intra-molecular ?-? inter-action [centroid-centroid separation = 3.759?(3)?Å]. These inter-actions are extended inter-molecularly, forming chains of stacked rings along [001] with separations of 3.859?(3) and 3.916?(3)?Å. The solvent used for crystallization, CH(2)Cl(2), is located in voids between the chains of mol-ecules, with a site occupancy of 0.5.

SUBMITTER: Meza-Leon RL

PROVIDER: S-EPMC3099796 | biostudies-other | 2011 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(2SR,3RS)-Methyl 2-(adamantan-1-yl)-3-phenyl-sulfonyl-3-(pyridin-2-ylsulfan-yl)propano-ate dichloro-methane hemisolvate.

Meza-León Rosa-Luisa RL Bernès Sylvain S Ramírez Domínguez Elsie E Sosa-Rivadeneyra Martha M Quintero-Cortés Leticia L

Acta crystallographica. Section E, Structure reports online 20110326 Pt 4

The title compound, C(25)H(29)NO(4)S(2) 0.5CH(2)Cl(2), was obtained as a racemate. The pyridine and phenyl rings are arranged face-to-face, giving a weak intra-molecular π-π inter-action [centroid-centroid separation = 3.759 (3) Å]. These inter-actions are extended inter-molecularly, forming chains of stacked rings along [001] with separations of 3.859 (3) and 3.916 (3) Å. The solvent used for crystallization, CH(2)Cl(2), is located in voids between the chains of mol-ecules, with a site occupanc ...[more]

PMID: 21754240

Similar Datasets

3-(Adamantan-1-yl)-4-methyl-1-[(4-phenyl-piperazin-1-yl)meth-yl]-1H-1,2,4-triazole-5(4H)-thione dichloro-methane hemisolvate.

Project description:The asymmetric unit of the title dichloro-methane hemisolvate, C(24)H(33)N(5)S·0.5CH(2)Cl(2), comprises an adamantan-yl/triazole derivative and half a CH(2)Cl(2) mol-ecule of crystallization; the latter is disordered about a twofold axis of symmetry. The piperazine ring has a chair conformation and the two N-bound substituents occupy equatorial positions. The piperazine residue is almost normal to the triazole ring [N-N-C-N torsion angle = -79.9?(3)°] so that to a first approximation, the mol-ecule has an L-shape. Linear supra-molecular chains parallel to [001] are formed via C-H?S inter-actions. Two such chains are linked into a double chain via C-H?Cl inter-actions involving the disordered CH(2)Cl(2) mol-ecules of solvation.

| S-EPMC3379353 | biostudies-literature

Oxybis(dimesitylborane) dichloro-methane hemisolvate.

Project description:The title compound, C(36)H(44)B(2)O·0.5CH(2)Cl(2), contains an almost linear O-B-O linkage [177.23?(15)°] and approximately orthogonal [interplanar angles 89.49?(5) and 80.77?(4)°] trigonal planar B centers, consistent with the previously reported non-solvated structure [Cardinet al. (1983). J. Chem. Res. (S), p. 93]. Inter-molecular C-H?? inter-actions exist between mesityl groups, with a C-H?centroid separation of 3.6535?(18)?Å. The dichloromethane mol-ecules lie on twofold rotation axes.

| S-EPMC2968469 | biostudies-literature

1-Benzoyl-3-(4-chloro-phen-yl)thio-urea dichloro-methane hemisolvate.

Project description:In the title hemisolvate, C14H11ClN2OS·0.5CH2Cl2, an anti disposition is found for the thione and ketone atoms, as well as the N-H H atoms; the dichloro-methane C atom lies on a twofold axis. The central chromophore (including the two adjacent ipso C atoms) is planar (r.m.s. deviation = 0.021 Å) owing to the presence of an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) loop. Significant twists are evident in the mol-ecule, the dihedral angles between the central moiety and the phenyl and benzene rings being 29.52 (7) and 40.02 (7)°, respectively. In the crystal, eight-membered {⋯HNC= S}2 synthons with twofold symmetry form via N-H⋯S hydrogen bonds. The dimers are connected into a supra-molecular chain along [111] by C-H⋯O inter-actions. The chains stack along the c axis, forming columns which define channels in which the occluded dichloro-methane mol-ecules reside.

| S-EPMC3588922 | biostudies-literature

N-Benzoyl-N'-(1,10-phenanthrolin-5-yl)thio-urea dichloro-methane hemisolvate monohydrate.

Project description:The title compound, C(20)H(14)N(4)OS·0.5CH(2)Cl(2)·H(2)O, contains 1,10-phenanthroline and benzoyl fragments that adopt cisoid and transoid conformations respectively, with respect to the S atom. In the crystal, mol-ecules are linked by inter-molecular O-H?O, O-H?N, N-H?O and C-H?O hydrogen bonds, forming chains along [011]. Weak C-H?? and slipped ?-? stacking inter-actions [centroid-centroid distances = 3.715?(3), 3.684?(3) and 3.574?(2)?Å] are also observed. In addition to an ordered water mol-ecule of solvation, there is a disordered dichloro-methane solvent mol-ecule which was difficult to model correctly. The contributions to the electron density for this mol-ecule was removed using the SQUEEZE procedure in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155].

| S-EPMC3120558 | biostudies-literature

{2,2'-[Ethane-1,2-diylbis(nitrilo-methan-yl-yl-idene)]diphenolato}(iso-propano-lato)aluminium di-chloro-methane hemisolvate.

Project description:In the title compound, [Al(C16H14N2O2)(C3H7O)]·0.5CH2Cl2, the salen complex is monomeric and the dichlormethane solvent mol-ecule lies on a crystallographic twofold axis. The central Al atom is fivefold coordinated and possesses a square-based pyramidal environment. The Al-OAlk( (i) prop-yl) bond [1.7404 (14) Å] is much shorter than the Al-OAr(salen) bond lengths [1.7974 (15) and 1.8094 (14) Å]. The iso-propyl-oxo group forms an intra-molecular C-H⋯N hydrogen bond. In the crystal, the complex mol-ecules are linked by weak C-H⋯O inter-actions.

| S-EPMC3884978 | biostudies-literature

1-(2,6-Dichloro-benzo-yl)-3-(2,3,5,6-tetra-chloro-phen-yl)thio-urea trichloro-methane hemisolvate.

Project description:The title compound, C(14)H(6)Cl(6)N(2)OS·0.5CHCl(3), crystallizes with four 1-(2,6-dichloro-benzo-yl)-3-(2,3,5,6-tetra-chloro-phen-yl)thio-urea mol-ecules and two trichloro-methane mol-ecules in the asymmetric unit. The thiourea molecules exist in the solid state in their thione forms with typical thio-urea C-S and C-O bonds lengths, as well as shortened C-N bonds. The -NH-C(=S)-NH-C(=O)- plane is almost perpen-dicular to the benzene ring in each thiourea molecule. Intra-molecular N-H?O hydrogen bonds stabilize the mol-ecular conformation and inter-molecular N-H?S hydrogen bonds stabilize the packing arrangement.

| S-EPMC2968195 | biostudies-literature

Dichlorido{[2-(diphenyl-phosphino)phenyl-imino-meth-yl]ferrocene-?N,P}platinum(II) dichloro-methane hemisolvate.

Project description:In the title compound, [FePt(C(5)H(5))(C(24)H(19)NP)Cl(2)]·0.5CH(2)Cl(2), the Pt(II) atom adopts a distorted square-planar geometry defined by one P atom and one N atom from the bidentate [2-(diphenyl-phosphino)phenyl-imino-meth-yl]ferro-cene ligand and two Cl atoms. Two disordered dichloro-methane solvent mol-ecules are each 0.25-occupied on a twofold rotation axis.

| S-EPMC2968145 | biostudies-literature

[(4-Methyl-benz-yl)bis-(pyridin-2-ylmeth-yl)amine-?(3)N,N',N'']bis-(thio-cyanato-?S)copper(II) dichloro-methane hemisolvate.

Project description:The title compound, [Cu(NCS)(2)(C(20)H(21)N(3))]·0.5CH(2)Cl(2), crystallized with two independent complex mol-ecules (A and B) in the asymmetric unit, accompanied by one dichloro-methane solvent mol-ecule. Each Cu(II) atom has a square-pyramidal geometry, being coordinated by five N atoms, three from the (4-methyl-benz-yl)bis-(pyridin-2-ylmeth-yl)amine ligand and two from the thio-cyanate ligands. In the crystal, the B mol-ecules are linked via C-H?S inter-actions, forming chains propagating along [100].

| S-EPMC3343859 | biostudies-other

Methyl 2-({6-[(1-meth-oxy-2-methyl-1-oxopropan-2-yl)carbamo-yl]pyridin-2-yl}formamido)-2-methyl-propano-ate.

Project description:In the title compound, C(17)H(23)N(3)O(6), the two meth-oxy-carbonyl C-O-C=O planes are inclined at dihedral angles of 5.3?(4) and 83.9?(4)° with respect to the central pyridine ring. An intra-molecular N-H?O hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked into a chain along the c axis via C-H?O hydrogen bonds.

| S-EPMC3344507 | biostudies-literature

Methyl 2-{N-[2-(2,4-dichloro-phen-oxy)acet-yl]-4-[(4,6-dimeth-oxy-pyrimidin-2-yl)-oxy]anilino}propano-ate.

Project description:In the title mol-ecule, C(24)H(23)Cl(2)N(3)O(7), the central benzene ring forms dihedral angles of 65.71 (1) and 44.42 (1)° with the pyrimidine ring and the terminal benzene ring, respectively. In the crystal, molecules are linked via C-H⋯O hydrogen bonds.

| S-EPMC3393314 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data