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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

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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?? 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

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