Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 4-(phenyl-sulfon-yl)piperazine-1-carboxyl-ate.

ABSTRACT: In the title compound, C(13)H(18)N(2)O(4)S, the piperazine ring adopts a chair conformation. The dihedral angle between the least-squares planes through the piperazine and benzene rings is 73.23?(10)°. In the crystal, there are no classical hydrogen bonds but stabilization is provided by weak C-H?? inter-actions.

SUBMITTER: Al-Dajani MT

PROVIDER: S-EPMC3200772 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 4-(phenyl-sulfon-yl)piperazine-1-carboxyl-ate.

Al-Dajani Mohammad T M MT Adballah Hassan H HH Mohamed Nornisah N Hemamalini Madhukar M Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20110827 Pt 9

In the title compound, C(13)H(18)N(2)O(4)S, the piperazine ring adopts a chair conformation. The dihedral angle between the least-squares planes through the piperazine and benzene rings is 73.23 (10)°. In the crystal, there are no classical hydrogen bonds but stabilization is provided by weak C-H⋯π inter-actions. ...[more]

PMID: 22058993

Similar Datasets

Ethyl 2-[(phenyl-sulfan-yl)meth-yl]-1-(phenyl-sulfon-yl)-1H-indole-3-carboxyl-ate.

Project description:In the title compound, C(24)H(21)NO(4)S(2), the phenyl rings form dihedral angles of 85.77 (9) and 85.22 (9)° and the ester group forms an angle of 12.61 (10)° with the indane ring. The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O inter-actions.

| S-EPMC2960260 | biostudies-literature

Ethyl 1-(4-methyl-phen-yl)-5-phenyl-4-phenyl-sulfon-yl-1H-pyrazole-3-carboxyl-ate.

Project description:The title compound, C(25)H(22)N(2)O(4)S, features a tetra-substituted pyrazole ring. The dihedral angles formed between the five-membered ring (r.m.s. deviation = 0.007?Å) and the N- and C-bound phenyl rings are 48.10?(7) and 72.01?(7) °, respectively, indicating that the planes through the residues are significantly twisted from the plane through the heterocycle. The ester-CO(2) group is also twisted out of this plane, with an O-C-C-N torsion angle of -29.04?(11)°. The sulfonyl-O atoms lie to one side of the pyrazole plane and the sulfonyl-phenyl ring to the other. The dihedral angle between the two ring planes is 70.63?(7) °. Supra-molecular arrays are formed in the crystal structure sustained by C-H?O and C-H??(pyrazole) inter-actions and methyl-C-H??(N-bound benzene) contacts.

| S-EPMC3201465 | biostudies-literature

Ethyl 2-[(N-meth-oxy-N-methyl-carbamo-yl)meth-yl]-1-(phenyl-sulfon-yl)-1H-indole-3-carboxyl-ate.

Project description:In the title compound, C(21)H(22)N(2)O(6)S, the phenyl ring forms a dihedral angle of 83.17 (7)° with the indole ring system. The methyl group of the ester unit is disordered over two positions with site occupancies of 0.635 (6) and 0.365 (6). In the crystal structure, weak intra-molecular C-H⋯O inter-actions and inter-molecular C-H⋯O, C-H⋯N and C-H⋯π inter-actions are observed.

| S-EPMC2961377 | biostudies-literature

Ethyl 4-{[3-(adamantan-1-yl)-4-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]meth-yl}piperazine-1-carboxyl-ate.

Project description:The title mol-ecule, C(26)H(35)N(5)O(2)S, displays a chair-shaped piperazine ring, as well as a planar triazole ring whose phenyl substituent is perpendicular to the mean plane of the five-membered ring [dihedral angle = 90.00?(13)°]. The methyl-ene substituent on the piperazine ring occupies an equatorial site. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure. The crystal studied was a non-merohedral twin, with a 33.9?(3)% minor component.

| S-EPMC3275271 | biostudies-literature

Ethyl (3E)-3-[2-(4-bromo-phenyl-sulfon-yl)hydrazin-1-yl-idene]butano-ate.

Project description:The asymmetric unit of title compound, C(12)H(15)BrN(2)O(4)S, contains two mol-ecules (A and B), with slightly different conformations: the bromo-phenyl rings and the SO(2) planes of the sulfonyl groups are oriented at dihedral angles of 50.2?(2) (mol-ecule A) and 58.24?(7)° (mol-ecule B), and the ethyl acetate groups make dihedral angles of 63.99?(19)° (A) and 65.35?(16)° (B) with their bromo-phenyl groups. In the crystal, both mol-ecules exist as inversion dimers linked by pairs of N-H?O hydrogen bonds, which generate R(2) (2)(14) loops. The dimers are linked by C-H?O inter-actions.

| S-EPMC3379222 | biostudies-literature

Ethyl 1-phenyl-2-[4-(trifluoro-meth-yl)phen-yl]-1H-benzimidazole-5-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(23)H(17)F(3)N(2)O(2), contains two mol-ecules. In one of the mol-ecules, the phenyl and triflouromethyl-substituted benzene rings form dihedral angles of 52.05?(8) and 33.70?(8)°, respectively, with the benzimidazole ring system, while the dihedral angle between them is 58.24?(10)°. The corresponding values in the other mol-ecule are 58.40?(8), 25.90?(8) and 60.83?(10)°, respectively. In the crystal, mol-ecules are linked into chains along [100] by C-H?O and C-H?N hydrogen bonds. Aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.6700?(12)?Å] also occur.

| S-EPMC3379430 | biostudies-literature

Ethyl 2-(4-bromo-phen-yl)-1-phenyl-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(22)H(17)BrN(2)O(2), the benzimidazole ring system is essentially planar, with a maximum deviation of 0.017?(1)?Å, and forms dihedral angles of 27.79?(6) and 64.43?(6)° with the phenyl and bromo-substituted benzene rings, respectively. In the crystal, mol-ecules are linked into one-dimensional chains along the a axis by weak C-H?O hydrogen bonds. Weak inter-molecular C-H?? inter-actions are also present.

| S-EPMC3379279 | biostudies-literature

Ethyl 2-(4-chloro-phen-yl)-1-phenyl-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(22)H(17)ClN(2)O(2), the essentially planar benzimidazole ring system [maximum deviation = 0.012?(2)?Å] forms dihedral angles of 28.69?(6) and 63.65?(7)°, respectively, with the phenyl and chloro-substituted benzene rings. The dihedral angle between the phenyl and benzene rings is 64.23?(8)°. In the crystal, mol-ecules are linked into a zigzag chain along the a axis by inter-molecular C-H?O hydrogen bonds. C-H?? inter-actions are also present.

| S-EPMC3379429 | biostudies-literature

Ethyl 1-(4-chloro-benz-yl)-3-phenyl-1H-pyrazole-5-carboxyl-ate.

Project description:In the title compound, C(19)H(17)ClN(2)O(2), the pyrazole ring makes dihedral angles of 6.97 (5) and 79.25 (1)°, respectively, with the phenyl and chlorophenyl rings, respectively. In the crystal, C-H⋯O hydrogen bonds are observed.

| S-EPMC3297926 | biostudies-literature

Ethyl 1-[3-(2-oxopyrrolidin-1-yl)prop-yl]-2-phenyl-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(23)H(25)N(3)O(3), the benzimidazole ring system is essentially planar [maximum deviation = 0.0240 (18) Å]. The mean plane through this ring system forms a dihedral angle of 42.23 (7)° with the benzene ring. The pyrrolidine ring is in an envelope conformation with the flap atom disordered over two sites with occupancies of 0.813 (11) and 0.187 (11). In the crystal, weak C-H⋯O hydrogen bonds form R(2) (2)(10) ring motifs, which are connected by further C-H⋯O inter-actions, forming ribbons along the b axis. The crystal structure is further stabilized by weak π-π inter-actions involving the imidazole and benzene rings of the benzimidazole ring system [centroid-centroid distances = 3.6788 (11) and 3.6316 (10) Å] and weak C-H⋯π inter-actions.

| S-EPMC3274946 | 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