Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Trans-1-Phenyl-pyrrolidine-2,5-dicarbo-nitrile.

ABSTRACT: In the title compound, C(12)H(11)N(3), the plane of the phenyl ring and the least-squares plane of the pyrrolidine ring enclose an angle of 14.30 (6)°. The intra-cyclic N atom features a nearly trigonal-planar coordination geometry due to π-inter-actions with the aromatic system. The pyrrolidine ring is present in a twist conformation for which the closest pucker descriptor is (C9)T(C8). Weak inter-molecular C-H⋯N and C-H⋯π contacts occur.

SUBMITTER: Han W

PROVIDER: S-EPMC2979938 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

1'-Methyl-2-oxo-5'-phenyl-spiro-[indoline-3,3'-pyrrolidine]-4',4'-dicarbo-nitrile.

Project description:The title spiro-compound, C(20)H(16)N(4)O, crystallizes with four independent mol-ecules in the asymmetric unit. In all of them, the oxindole unit is planar, the r.m.s. deviations ranging from 0.07 to 0.08?Å, while the pyrrolinyl ring adopts an envelope conformation (with the N atom representing the flap). In the crystal, adjacent mol-ecules are linked by N-H?N and N-H?O hydrogen bonds.

| S-EPMC2980256 | biostudies-literature

Crystal structure of trans-1,4-bis-[(tri-methyl-sil-yl)-oxy]cyclo-hexa-2,5-diene-1,4-dicarbo-nitrile.

Project description:The asymmetric unit of the title compound, C14H22N2O2Si2, contains one half of the mol-ecule, which is completed by inversion symmetry. The cyclo-hexa-2,5-diene ring is exactly planar and reflects the bond-length distribution of a pair of located double bonds [1.3224?(14)?Å] and two pairs of single bonds [1.5121?(13) and 1.5073?(14)?Å]. The tetra-hedral angle between the sp (3)-C atom and the two neighbouring sp (2)-C atoms in the cyclo-hexa-2,5-diene ring is enlarged by about 3°.

| S-EPMC4158486 | biostudies-literature

3,4-Di-methyl-thieno[2,3-b]thio-phene-2,5-dicarbo-nitrile.

Project description:The asymmetric unit of the title compound, C10H6N2S2, contains two crystallographically independent but conformationally similar mol-ecules. The fused thio-phene ring cores are almost planar [maximum deviation = 0.027?(3)?Å] with the thio-phene rings forming dihedral angles of 0.5?(4)° in one mol-ecule and 1.91?(4)° in the other. The crystal packing is stabilized only by van der Waals inter-actions.

| S-EPMC3793767 | biostudies-literature

6-Amino-2-methyl-8-phenyl-1,2,3,4-tetra-hydro-iso-quinoline-5,7-dicarbo-nitrile.

Project description:In the title compound, C18H16N4, the dihedral angle between the benzene and phenyl rings is 61.40 (4)°. In the crystal, mol-ecules are linked by N-H⋯N(nitrile) hydrogen bonds, forming inversion dimers. The dimers are further linked by N-H⋯N(amine) hydrogen bonds, and both units are arranged almost perpendicular to each other [angle between dimer mean planes = 84.43 (12)°]. This arrangement is extended to form a ladder-like structure parallel to the c axis.

| S-EPMC3685078 | biostudies-literature

5-Amino-3-eth-oxy-1,8,8-trimethyl-2-aza-bicyclo-[2.2.2]octa-2,5-diene-4,6-dicarbo-nitrile.

Project description:The title 2-aza-bicyclo-[2.2.2]octa-2,5-diene derivative, C(14)H(18)N(4)O, crystallized out with two independent mol-ecules with similar conformations in the asymmetric unit. In each mol-ecule, the three six-membered rings adopt boat conformations. The mol-ecules exist in the enamine form. In the crystal, mol-ecules are linked by N-H⋯O and N-H⋯N hydrogen bonds into a two-dimensional network parallel to the ab plane.

| S-EPMC3435638 | biostudies-literature

(E)-3-(Oxolan-2-yl-idene)-1-phenyl-pyrrolidine-2,5-dione.

Project description:In the title compound, C14H13NO3, the dihedral angles between the central pyrrolidine ring and the pendant tetra-hydro-furan and phenyl rings are 5.34?(18) and 58.99?(17)°, respectively. The tetra-hydro-furan ring is almost planar (r.m.s. deviation = 0.008?Å). In the crystal, mol-ecules are linked by C-H?O inter-actions, generating a three-dimensional network.

| S-EPMC4011259 | biostudies-literature

1-(4-Iodo-3-phenyl-isoquinolin-1-yl)pyrrolidine-2,5-dione.

Project description:In the title compound, C(19)H(13)IN(2)O(2), the isoquinoline ring makes dihedral angles of 55.92?(3)° and 76.11?(3)° with the benzene and succinimide rings, respectively. The dihedral angle between the benzene and succinimide rings is 70.37?(3)°. In the crystal structure, the iodo atom deviates from the isoquinoline plane by 0.163?(1)?Å. The crystal studied was found to be a racemic twin with a domain ratio of 0.41?(5):0.59?(5).

| S-EPMC2971248 | biostudies-literature

5-Bromo-benzene-1,3-dicarbo-nitrile.

Project description:The asymmetric unit of the title compound, C8H3BrN2, consists of two mol-ecules. The crystal structure features undulating mol-ecular sheets with the mol-ecules linked by C-H?N hydrogen bonds with one N atom acting as a bifurcated acceptor. N?Br inter-actions also occur [N?Br = 2.991?(3) and 3.099?(3)?Å]. Inter-layer association is accomplished by offset face-to-face arene inter-actions [centroid-centroid distance = 3.768?(4)?Å].

| S-EPMC3885018 | biostudies-literature

Crystal structure of 4'-bromo-2,5-dihy-droxy-2',5'-dimeth-oxy-[1,1'-biphen-yl]-3,4-dicarbo-nitrile.

Project description:In the crystal of the title substituted hemibi-quinone derivative, C16H11BrN2O4 or [BrHBQH2(CN)2], the substituted benzene rings are rotated about the central C-C bond, forming a dihedral angle of 53.59 (7)°. The ring systems inter-act through an intra-molecular O-H⋯Ometh-oxy hydrogen bond, which induces a geometry quite different from those in previously reported hemibi-quinone structures. In the crystal, the mol-ecules associate through an inter-molecular O-H⋯Nnitrile hydrogen bond, forming chains which extend along [100] and are inter-linked through very weak C-H⋯N hydrogen bonds, giving a overall two-dimensional structure lying parallel to (010).

| S-EPMC4908508 | biostudies-literature

Pyrrolidine-2,5-dione.

Project description:In the title compound, C(4)H(5)NO(2), the non-H atoms are nearly coplanar, with a maximum deviation of 0.030 (1) Å. In the crystal, pairs of mol-ecules are linked by N-H⋯O hydrogen bonds into inversion dimers.

| S-EPMC3435750 | 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