Browse
Submit Data
Databases
API
Help

Dataset Information

5 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)-3-p-tolyl-propano-ate.

ABSTRACT: In the title compound, C(26)H(24)N(2)O(2)Se, the selenadiazole ring is essentially planar [maximum deviation = 0.004?(3)?Å]. The dihedral angle between the selenadiazole ring and the attached benzene ring is 50.17?(1)°. The crystal packing is stabilized by inter-molecular C-H?N inter-actions.

SUBMITTER: Sankari S

PROVIDER: S-EPMC3275202 | biostudies-other | 2012 Feb

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Ethyl 2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)-3-p-tolyl-propano-ate.

Sankari S S Sugumar P P Manisankar T T Muthusubramanian S S Ponnuswamy M N MN

Acta crystallographica. Section E, Structure reports online 20120118 Pt 2

In the title compound, C(26)H(24)N(2)O(2)Se, the selenadiazole ring is essentially planar [maximum deviation = 0.004 (3) Å]. The dihedral angle between the selenadiazole ring and the attached benzene ring is 50.17 (1)°. The crystal packing is stabilized by inter-molecular C-H⋯N inter-actions. ...[more]

PMID: 22347058

Similar Datasets

Ethyl 3-(4-meth-oxy-phen-yl)-2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)propano-ate.

Project description:In the title compound, C(26)H(24)N(2)O(3)Se, the selenadiazole ring is planar [maximum deviation = 0.002?(2)?Å]. The dihedral angle between the selenadiazole ring and the attached phenyl ring is 49.00?(13)°. The crystal structure is stabilized by inter-molecular C-H?N and C-H?? inter-actions.

| S-EPMC3414282 | biostudies-literature

Ethyl 3-(4-chloro-phen-yl)-2-phenyl-3-(4-phenyl-1,2,3-selena-diazol-5-yl)propano-ate.

Project description:In the title compound, C25H21ClN2O2Se, the selena-diazole ring is almost planar [maximum deviation = 0.004?(2)?Å], and the adjacent benzene ring is twisted by 50.6?(1)° with respect to this ring.

| S-EPMC3793742 | biostudies-literature

(1H-1,2,3-Benzotriazol-1-yl)methyl 2,2-dimethyl-propano-ate.

Project description:In the title compound, C(12)H(15)N(3)O(2), the dihedral angle between the mean planes of the benzene and triazole rings is 0.331?(53) °. The side chain of the pivalate unit forms a dihedral angle of 69.04?(12)° with the benzotriazole unit. The ester group and two methyl groups of the pivalate unit are disordered with an occupancy ratio of 0.731?(3):0.269?(3). In the crystal, weak ?-? stacking inter-actions are observed between inversion-related benzene rings [centroid-centroid distance = 3.9040?(1)?Å].

| S-EPMC3344024 | biostudies-literature

Ethyl 3-(3-oxo-3,4-dihydro-quinoxalin-2-yl)propano-ate.

Project description:In the title compound, C(13)H(14)N(2)O(3), the fused ring system is almost planar (r.m.s. deviation = 0.015?Å). The r.m.s. deviation for all the non-H atoms of the mol-ecule is 0.065Å. In the crystal, N-H?O and C-H?O hydrogen bonds generate polymeric chains along the b axis containing alternating centrsymmetric R(2) (2)(8) and R(2) (2)(20) loops.

| S-EPMC3011385 | biostudies-literature

Ethyl 3-[2-(p-tolyl-carbamothio-yl)hydrazinyl-idene]butano-ate.

Project description:The title compound, C(14)H(19)N(3)O(2)S, was obtained from a condensation reaction of N-(p-tol-yl)hydrazinecarbothio-amide and ethyl acetoacetate. The mol-ecule assumes an E configuration; the thio-semicarbazide and ester groups are located on the opposite sides of the C=N bond. The almost planar thio-semicarbazide unit (r.m.s. deviation = 0.0130?Å) is tilted at a dihedral angle of 49.54?(12)° with respect to the benzene ring. Inter-molecular N-H?N and N-H?S hydrogen bonding stabilizes the crystal structure. The eth-oxy group of the ester unit is disordered over two positions, with a site-occupancy ratio of 0.680?(10):0.320?(10).

| S-EPMC3009117 | biostudies-literature

(Z)-Ethyl 2-oxo-3-(1,2-dihydroquinolin-2-yl-idene)propano-ate.

Project description:Both independent mol-ecules in the asymmetric unit of the tautomeric title compound, C(14)H(13)NO(3), a synthetic product obtained from 2-lithio-methyl-quinoline and diethyl oxalate, crystallize in the enaminone form with a Z configuration around the double bond. Intra-molecular N-H?O hydrogen bonds occur, generating an S(6) graph-set motif. In the crystal, weak inter-molecular C-H?O and ?-? stacking inter-actions [centroid-centroid distances = 3.7020?(14)-3.7429?(13)Å] define a three-dimensional supra-molecular network.

| S-EPMC3007001 | biostudies-literature

Ethyl N-(2-benzoyl-3-oxo-3-phenyl-propano-yl)carbamate.

Project description:In the title compound, C(19)H(17)NO(5), the dihedral angle between the phenyl groups is 79.55?(15)°. The terminal eth-oxy group is disordered over two orientations in a 0.873?(6):0.127?(6) ratio. In the crystal, mol-ecules are linked by N-H?O and C-H?O hydrogen bonds into [001] chains which incorporate R(1) (2)(6) loops. A very weak C-H?? contact also occurs.

| S-EPMC3569755 | biostudies-literature

Methyl 3-[(1-benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)formamido]-propano-ate: crystal structure, Hirshfeld surface analysis and computational chemistry.

Project description:The title compound, C20H20N4O3, is constructed about a tri-substituted 1,2,3-triazole ring, with the substituent at one C atom flanked by the C and N atoms being a substituted amide group, and with the adjacent C and N atoms bearing phenyl and benzyl groups, respectively; the dihedral angle between the pendant phenyl rings is 81.17?(12)°, indicative of an almost orthogonal disposition. In the crystal, pairwise amide-N-H?O(carbon-yl) hydrogen bonds lead to a centrosymmetric dimer incorporating methyl-ene-C-H??(benzene) inter-actions. The dimers are linked into a supra-molecular layer in the ab plane via methyl-ene-C-H?N(azo) and benzene-C-H?O(amide) inter-actions; the layers stack along the c-axis direction without directional inter-actions between them. The above-mentioned inter-molecular contacts are apparent in the analysis of the calculated Hirshfeld surface, which also provides evidence for short inter-layer H?C contacts with a significant dispersion energy contribution.

| S-EPMC7336772 | biostudies-literature

Ethyl 2-[4-(4-chloro-benzo-yl)phen-oxy]-2-methyl-propano-ate.

Project description:In the title compound, C(19)H(19)ClO(4), the dihedral angle between the mean planes of the benzene rings is 126.8?(1)°. Weak C-H?O inter-actions are observed.

| S-EPMC3379337 | biostudies-literature

N-(2-Chloro-phen-yl)-1-phenyl-formamido 3-(2-nitro-phen-yl)propano-ate.

Project description:In the title mol-ecule, C(22)H(17)ClN(2)O(5), the nitro-substituted benzene ring makes a dihedral angle of 79.22?(1)° with the benzoyl ring and 53.03?(1)° with the chloro-substituted benzene ring. An intra-molecular C-H?O hydrogen bond occurs. The crystal structure features weak C-H?Cl and C-H?O inter-actions.

| S-EPMC3470253 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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