Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 1-ethyl-spiro-[imid-az-olidine-4,1'-indane]-2,5-dione.

ABSTRACT: In the title compound, C13H14N2O2, the C5 ring has an envelope conformation with the C atom adjacent to the quaternary C being the flap. The five atoms comprising the imidazolidine-2,4-dione ring are almost planar (r.m.s. deviation = 0.004 Å). The dihedral angle between the five-membered rings is 89.66 (10)°. In the crystal, inversion-related mol-ecules are connected via {⋯HNCO}2 synthons. These are linked into a helical supra-molecular chain along [010] by C-H⋯O inter-actions.

SUBMITTER: Hussein WM

PROVIDER: S-EPMC4186094 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure of 1'-ethyl-spiro[chroman-4,4'-imidazolidine]-2',5'-dione: a hydantoine derivative.

Project description:The title compound, C13H13N2O3, a hydantoin derivative, crystallized with two mol-ecules (A and B) in an asymmetric unit. In mol-ecule A, the imidazolidine ring is twisted about the C-N bond involving the spiro C atom, while in mol-ecule B this ring is flat (r.m.s. deviation = 0.010 Å). The pyran rings in both mol-ecules have distorted half-chair conformations. The mean plane of the imidazolidine ring is inclined to the aromatic ring of the chroman unit by 79.71 (11)° in mol-ecule A and 82.83 (12)° in mol-ecule B. In the crystal, pairs of N-H⋯O hydrogen bonds link the individual mol-ecules to form A-A and B-B inversion dimers. The dimers are linked via N-H⋯O and C-H⋯O hydrogen bonds, forming sheets lying parallel to the bc plane, viz. (011). Within the sheets, the A and B mol-ecules are linked by C-H⋯π inter-actions.

| S-EPMC4647411 | biostudies-literature

5,6-Dimeth-oxy-4',5'-diphenyl-indane-2-spiro-3'-pyrrolidine-2'-spiro-3''-indoline-1,2''-dione.

Project description:In the title compound, C(33)H(28)N(2)O(4), the central pyrrolidine ring adopts a half-chair conformation. Both the indolinone and indanone groups are twisted, with their five-membered rings adopting a half-chair and an envelope conformation, respectively. The two benzene rings and the mean plane of the indolinone and indanone groups make dihedral angles of 71.98?(10), 84.32?(10), 86.26?(9) and 78.50?(9)°, respectively, with the central pyrrolidine ring. Intra-molecular C-H?O hydrogen bonds stabilize the mol-ecular conformation. In the crystal, pairs of inter-molecular N-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers. The dimers are inter-connected into ribbons propagating along [110] via weak inter-molecular C-H?O hydrogen bonds. Weak inter-molecular C-H?? and ?-? [centroid-centroid distance = 3.6509?(11)?Å] inter-actions are also observed.

| S-EPMC2983396 | biostudies-literature

Crystal structure of 5-bromo-1-ethyl-indoline-2,3-dione.

Project description:The title compound, C10H8BrNO2, crystallizes with two independent molcules (A and B) in the asymmetric unit. In each mol-ecule, the indoline ring system is almost planar, with the largest deviation from the mean plane being 0.016 (2) Å in mol-ecule A and 0.040 (13) Å in mol-ecule B. In each mol-ecule, the ethyl group is nearly perpendicular to the indoline ring system with C-C-N-C torsion angles of -94.8 (3) and 93.0 (3)° in mol-ecules A and B, respectively. In the crystal, the two mol-ecules are inclined to each other, making a dihedral angle of 6.28 (8)°. In the molecular packing, the A and B mol-ecules are linked by C-H⋯O hydrogen bonds, forming -A-B-A-B- chains along [01-1]. Parallel chains are linked via a weak slipped parallel π-π inter-action [inter-centroid distance = 3.6107 (14) Å] and a short Br⋯O contact [3.183 (2) Å], forming a three-dimensional structure.

| S-EPMC4719959 | biostudies-literature

Crystal structure of 3-(tri-phenyl-phosphoranyl-idene)-2,5-di-hydro-furan-2,5-dione tetra-hydro-furan monosolvate.

Project description:The title pseudo-polymorph of 3-(tri-phenyl-phospho-ranyl-idene)-2,5-di-hydro-furan-2,5-dione crystallizes with a tetra-hydro-furan solvent mol-ecule, viz. C22H17O3P·C4H8O. The succinic anhydride ring is approximately planar (r.m.s. deviation = 0.032?Å). The tetra-hydro-furan mol-ecule is disordered over two orientations about a pseudo-twofold axis with refined occupancy ratio 0.718?(4):0.282?(4). In the crystal, C-H?O hydrogen bonds link mol-ecules of the di-hydro-furan-2,5-dione derivative into chains parallel to the b axis and arranged into layers stacked along [100] alternating with hydrogen-bonded tetra-hydro-furan layers.

| S-EPMC6127696 | biostudies-literature

Crystal structure of 3,4'-diphenyl-3'-p-tolyl-4'H-spiro-[indan-2,5'-[1,2]oxazol]-1-one.

Project description:In the title compound, C30H23NO2, the five-membered rings are both in envelope conformations with the same spiro C atom as the flap. The benzene ring and the two phenyl rings are inclined to the mean plane of the indene ring system by 83.98?(8), 81.46?(8) and 72.31?(7)°. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds into inversion dimers. The dimers are further connected by C-H?N inter-actions, forming layers parallel to (10-1).

| S-EPMC4645049 | biostudies-literature

Crystal structure of (5'S,8'S)-3-(2,5-di-methyl-phen-yl)-8-meth-oxy-3-nitro-1-aza-spiro-[4.5]decane-2,4-dione.

Project description:The title compound, C18H22N2O5, was synthesized by nitrification of its enol precursor. The pyrrolidine ring plane adopts a twisted conformation about the C-C bond linking the spiro centre and the C=O group remote from the N atom. It makes dihedral angles of 71.69?(9) and 88.92?(9)°, respectively, with the benzene ring plane and the plane defined by the four C atoms that form the seat of the of the cyclo-hexane chair. At the spiro centre, the NH group is axial and the C=O group is equatorial with respect to the cyclo-hexane ring. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds generate R 2 (2)(8) loops. The dimers are linked by C-H?O inter-actions, generating a three-dimensional network.

| S-EPMC4438798 | biostudies-other

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

Crystal structure and Hirshfeld surface analysis of 2,5-di-bromo-terephthalic acid ethyl-ene glycol monosolvate.

Project description:The title compound, C8H4Br2O4·C2H6O2, crystallizes with one-half of a 2,5-di-bromo-terephthalic acid (H2Br2tp) mol-ecule and one-half of an ethyl-ene glycol (EG) mol-ecule in the the asymmetric unit. The whole mol-ecules are generated by application of inversion symmetry. The H2Br2tp mol-ecule is not planar, with the di-bromo-benzene ring system inclined by a dihedral angle of 18.62?(3)° to the carb-oxy-lic group. In the crystal, the H2Br2tp and EG mol-ecules are linked into sheets propagating parallel to (01) through O-H?O hydrogen bonds, thereby forming R 4 4 (12) and R 4 4 (28) graph-set motifs. Br?O and weak ?-? stacking inter-actions are also observed. Hirshfeld surface analysis was used to confirm the existence of these inter-actions.

| S-EPMC6690441 | biostudies-literature

Crystal structure of 5-[4-(di-ethyl-amino)-benzyl-idene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Project description:The title compound, C17H21NO4, consists of substituted Meldrum's acid with a [4-(di-ethyl-amino)-phen-yl]methyl-idene fragment attached to the fifth position. The heterocycle assumes a distorted boat conformation. The planar part of heterocycle is almost coplanar with the benzene ring due to the presence of a long conjugated system in the mol-ecule. This leads to the formation of C-H⋯O-type intra-molecular contacts. As a result of the absence of hydrogen-bond donors in the structure, the crystal packing is controlled by van der Waals forces and weak C-H⋯O inter-actions, which associate the mol-ecules into inversion dimers.

| S-EPMC4647437 | biostudies-literature

Crystal structure of 1,3-dimethyl-3-phenyl-pyrrolidine-2,5-dione: a clinically used anti-convulsant.

Project description:In the title compound, C12H13NO2, the five-membered ring has an envelope conformation; the disubstituted C atom lies out of the mean plane through the four other ring atoms (r.m.s. deviation = 0.0038?Å) by 0.1877?(18)?Å. The plane of the phenyl substituent is practically perpendicular to that of the planar part of the five-membered ring, with a dihedral angle of 87.01?(5)°. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming inversion dimers. The dimers are linked by further C-H?O hydrogen bonds, as well as carbon-yl-carbonyl attractive inter-actions [O?C = 3.2879?(19)?Å], forming a three-dimensional framework structure.

| S-EPMC4186160 | biostudies-other

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