Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate

ABSTRACT: In the crystal, molecules are linked by pairs of N—H⋯O hydrogen bonds into ribbons along the c-axis direction. The layered crystal packing is further consolidated by van der Waals and C—H⋯π interactions. In the crystal, the whole molecule of the title compound, C14H12N4O7·0.224H2O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) Å. The molecular conformation is stabilized by an intramolecular N—H⋯O hydrogen bond, generating an S(6) ring motif. In the crystal, molecules are linked by centrosymmetric pairs of N—H⋯O hydrogen bonds, forming ribbons along the c-axis direction. These ribbons connected by van der Waals contacts, forming sheets parallel to the ac plane. There are also intermolecular van der Waals contacts and and C—H⋯π interactions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent interactions are O⋯H/H⋯O (41.2%), H⋯H (19.2%), C⋯H/H⋯C (12.2%) and C⋯O/ O⋯C (8.4%).

SUBMITTER: Atioglu Z

PROVIDER: S-EPMC8382054 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

1-(2,4,6-Trioxo-1,3-diazinan-5-yl-idene)thio-semicarbazide.

Project description:The title mol-ecule, C(5)H(5)N(5)O(3)S, is approximately planar, with a maximum deviation from the mean plane through the non-H atoms of 0.182?(3)?Å for the amine N atom. In the crystal, mol-ecules are connected via N-H?O and N-H?S inter-actions, building a three-dimensional hydrogen-bonded network. Additionally, a weak intra-molecular N-H?O hydrogen bond is observed.

| S-EPMC3344124 | biostudies-other

Rubidium 2,4,6-trioxo-1,3-diazinan-5-ide-1,3-diazinane-2,4,6-trione-water (1/1/1).

Project description:The asymmetric unit of the title compound, Rb(+)·C(4)H(3)N(2)O(3) (-)·C(4)H(4)N(2)O(3)·H(2)O, consists of one rubidium cation, a barbituric acid mol-ecule, a barbiturate anion and one water mol-ecule. The rubidium ion has seven close-contact inter-actions with O atoms, with Rb?O distances ranging from 2.8594?(16) to 3.2641?(14)?Å. These seven O atoms together with an eighth O atom at 3.492?(2)?Å away from Rb form a distorted polyhedron with shape inter-mediate between an anti-prism and a dodeca-hedron. The Rb(+) ions connect layers built of organic components and water mol-ecules linked via N-H?O and O-H?O hydrogen bonds.

| S-EPMC3089342 | biostudies-literature

4-Chloro-butyl 7-chloro-1-cyclo-propyl-4-(1,3-diethyl-4,6-dioxo-2-sulfanyl-idene-1,3-diazinan-5-yl-idene)-6-fluoro-1,4-di-hydro-quinoline-3-carboxyl-ate.

Project description:The title compound, C25H26Cl2FN3O4S, contains two bio-active moieties (thio-barbituric acid and fluoro-quinolone). In the crystal, mol-ecules are linked via C-H?O and C-H?F hydrogen bonds, forming two-dimensional slab-like networks lying parallel to the bc plane. The benzene ring substituted by F and Cl atoms and the 4-chloro-butyl group seem to be partly disordered, however attempts to model the disorder were unsuccessful.

| S-EPMC3793705 | biostudies-literature

2-{(E)-1-[2-(2-Nitro-phen-yl)hydrazin-1-yl-idene]eth-yl}benzene-1,3-diol mono-hydrate.

Project description:The hydrazone mol-ecule in title monohydrate, C(14)H(13)N(3)O(4)·H(2)O, is almost coplanar, the dihedral angle between the terminal benzene rings being 3.22?(15)°; the nitro group is coplanar with the benzene ring to which it is bonded [O-N-C-C = -2.8?(4)°]. The hy-droxy group forms an intra-molecular hydrogen bond with the imine N atom, and the conformation about the imine bond [1.305?(3)?Å] is E. In the crystal, supra-molecular layers in the (203) plane are connected into a double layer via water-nitro O-H?O hydrogen bonds, along with ?-? inter-actions [ring centroid-centroid distance = 3.7859?(19)?Å].

| S-EPMC3295529 | biostudies-literature

2,4,6-Tri-nitro-phenyl furan-2-carboxyl-ate.

Project description:In the title carboxyl-ate derivative, C11H5N3O9, the picryl ring forms an angle of 75.79?(7)° with the ester fragment, indicating a near perpendicular disposition. The nitro substituents are variously oriented with respect to the picryl ring [dihedral angles = 3.22?(10), 16.03?(12) and 36.63?(10)°]. In the crystal, mol-ecules form helical chains sustained by C-H?O inter-actions along [010]. The furanyl residue is disordered, having two coplanar slightly displaced orientations [major component = 0.730?(9)].

| S-EPMC3884337 | biostudies-literature

Ethyl 2-[2-(2,4-diphenyl-3-aza-bicyclo-[3.3.1]nonan-9-yl-idene)hydrazin-1-yl]-4-methyl-1,3-thia-zole-5-carboxyl-ate di-methyl-formamide monosolvate.

Project description:In the title mol-ecule, C27H30N4O2S·C3H7NO, the fused piperidine and cyclo-hexane rings adopt a twin chair conformation and the phenyl groups occupy equatorial sites. The phenyl rings make a dihedral angle of 40.74 (2)°. In the crystal, the di-methyl-formamide solvent mol-ecule is connected to the main mol-ecule by an N-H⋯O hydrogen bond. An additional N-H⋯O hydrogen bond connects mol-ecules into chains along [100]. Pairs of weak C-H⋯O hydrogen bonds connect inversion-related chains. The ethyl group was refined as disordered over two sets of sites with an occupancy ratio of 0.660 (17):0.340 (17).

| S-EPMC3914099 | biostudies-literature

2,6-Bis(2-methyl-1,3-diazinan-2-yl)pyridine.

Project description:The title compound, C(15)H(25)N(5), is an aminalization product between 2,6-diacetyl-pyridine and 1,3-diamino-propane. It crystallizes with two independent mol-ecules in the asymmetric unit with different conformations. In the first mol-ecule, the methyl groups are cis oriented with respect to the pyridine ring [N-C-C-C torsion angles = 72.5?(1) and 80.3?(1)°], while they are trans oriented in the second mol-ecule [N-C-C-C torsion angles = 82.6?(1) and -90.8?(1)°]. Each of the two mol-ecules forms centrosymmetric dimers held together by N-H?N hydrogen bonds, thus forming R(2) (2)(16) rings. The two dimers are inter-linked by additional N-H?N bonds into R(4) (4)(14) rings, building chains along the a axis. These patterns influence the orientation (either equatorial or axial) of the N-H bonds.

| S-EPMC3050144 | biostudies-literature

2-[6-Thioxo-5-(2,4,6-trimethyl-phen-yl)-1,3,5-thia-diazinan-3-yl]acetic acid.

Project description:In the mol-ecule of the title compound, C(14)H(18)N(2)O(2)S(2), the 1,3,5-thia-diazinane-2-thione ring adopts an envelope conformation with one of the N atoms at the flap position. The plane throught the five co-planar atoms of the heterocycle is oriented at a dihedral angle of 80.59 (8)° with respect to the aromatic ring. In the crystal structure, weak inter-molecular O-H⋯S inter-actions link the mol-ecules into chains along the b axis.

| S-EPMC2968990 | biostudies-literature

Poly[[penta-aqua-(?(4)-pyridine-2,4,6-tri-carboxyl-ato)(?(3)-pyridine-2,4,6-tri-carboxyl-ato)diterbium(III)] mono-hydrate].

Project description:The three-dimensional title coordination polymer, {[Tb(2)(C(8)H(2)NO(6))(2)(H(2)O)(5)]·H(2)O}(n), was hydro-thermally synthesized by reacting the corresponding rare-earth salt with pyridine-2,4,6-tricarb-oxy-lic acid (H(3)ptc). There are two independent Tb(III) atoms in the structure, one of which is nine-coordinated, forming a monocapped NO(8) square-anti-prism and the other is eight-coordinated exhibiting a 4,4-bicapped NO(7) trigonal-prismatic environment. The complex units are inter-connected through the ptc(3-) anions acting in different coordination modes, resulting in a three-dimensional coordin-ation polymer. The crystal structure features extensive O-H?O hydrogen bonds.

| S-EPMC3414173 | biostudies-literature

Poly[[penta-aqua-(?(4)-pyridine-2,4,6-tri-carboxyl-ato)(?(3)-pyridine-2,4,6-tri-carboxyl-ato)disamarium(III)] mono-hydrate].

Project description:The asymmetric unit of the title compound, {[Sm(2)(C(8)H(2)NO(6))(2)(H(2)O)(5)]·H(2)O}(n), contains two independent Sm(III) ions, two pyridine-2,4,6-tricarboxyl-ate (ptc) ligands, five aqua ligands and one lattice water mol-ecule. One Sm(III) ion is nine-coordinated by one N and five O atoms from the three ptc ligands and three aqua ligands in a distorted monocapped square antiprismatic geometry, and the other is eight-coordinated by one N and five O atoms from three ptc ligands and two aqua ligands in a 4,4'-bicapped trigonal anti-prismatic geometry. The ptc ligands brigde the Sm(III) ions into a three-dimensional polymeric framework. Extensive O-H?O hydrogen bonding is observed in the crystal structure.

| S-EPMC3297243 | biostudies-literature