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Crystal structures and Hirshfeld surface analyses of bis-(4,5-di-hydro-furan-2-yl)di-methyl-silane and (4,5-di-hydro-furan-2-yl)(meth-yl)di-phenyl-silane.

ABSTRACT: The title compounds, C₁₀H₁₆O₂Si (1) and C₁₇H₁₈OSi (2), are classified as di-hydro-furylsilanes, which show great potential as building blocks for various functionalized silanes. They both crystallize in the space group P in the triclinic crystal system. Analyses of the Hirshfeld surfaces show packing-determining inter-actions for both compounds, resulting in a polymeric chain along the [011] for silane 1 and a layered-inter-connected structure along the b-axis direction for silane 2.

SUBMITTER: Schmidt A

PROVIDER: S-EPMC8739194 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structures, Hirshfeld atom refinements and Hirshfeld surface analyses of tris-(4,5-di-hydro-furan-2-yl)methyl-silane and tris-(4,5-di-hydro-furan-2-yl)phenyl-silane.

Project description:The title compounds, C13H18O3Si (1) and C18H20O3Si (2), represent functional-izable di-hydro-furan-ylsilanes, which permit substitution by a variety of nucleophiles. The crystal structures of 1 and 2 display weak inter-molecular C-H?O hydrogen-bonding inter-actions (qu-anti-fied by Hirshfeld surface analysis), leading to a two-dimensional supra-molecular network for 1 and a one-dimensional supra-molecular network for 2. The crystal structures of 1 and 2 were refined both on the basis of the independent atom model (IAM) and the Hirshfeld atom refinement (HAR) approach, and the results are comparatively discussed.

| S-EPMC7472748 | biostudies-literature

[4-tert-Butyl-2,6-bis-(di-phenyl-meth-yl)phenolato-?O]dieth-yl(tetra-hydro-furan-?O)aluminium.

Project description:The title compound, {Al[O-2,6-(Ph2CH)2-4- t BuC6H2]Et2(THF)} or [Al(C2H5)2(C36H33O)(C4H8O)], was formed in the reaction between 4-tert-butyl-2,6-bis-(di-phenyl-meth-yl)phenol and tri-ethyl-aluminum in the presence of THF (THF is tetra-hydro-furan) and recrystallized from hexane. The structure has monoclinic (P21/n) symmetry with a single Al atom in the asymmetric unit. The terminal C atom of one ethyl substituent is nearly equally disordered over two positions. The complex possesses catalytic activity in the ring-opening polymerization of ?-caprolactone.

| S-EPMC5956341 | biostudies-literature

(2-tert-Butyl-3-phenyl-2,3-di-hydro-isoxazole-4,5-di-yl)bis-(phenyl-methanone).

Project description:The phenyl and tert-butyl groups of the title compound, C27H25NO3, exhibit a trans configuration in agreement with the stereochemistry of the Z phenyl-N-tert-butyl-nitrone starting material. The attached carbonyl groups are not coplanar with the neighboring di-hydro-isoxazole ring and the phenyl rings they are bonded to, with torsion angles of 59.26?(8), 17.53?(11), 16.52?(12) and 52.86?(7)°. The dihedral angle between the di-hydro-isoxazole ring and the directly attached phenyl group is 86.86?(8)°. There are two nonclassical inter-molecular C-H?O hydrogen-bonding inter-actions that operate together with an inter-molecular C-H?? inter-action to form a supramolecular architecture in the crystal system.

| S-EPMC3793779 | biostudies-literature

[2-Benzyl-3-(naphthalen-1-yl)-2,3-di-hydro-1,2-oxazole-4,5-di-yl]bis-(phenyl-methanone).

Project description:In the title compound, C34H25NO3, the five-membered heterocyclic ring adopts an envelope conformation with the N atom as the flap. The plane through the four basal atoms of this ring makes dihedral angles of 69.78?(13), 53.15?(12) and 86.42?(13)°, respectively, with the benzene rings of the benzyl group and the two phenyl-methanone groups at the 4 and 5 positions, and of 78.60?(11)° with the naphthalenyl system. In the crystal, the mol-ecules are linked through C-H?O and C-H?? contacts into layers parallel to (101).

| S-EPMC3998464 | biostudies-literature

2-[3,5-Bis(4-meth-oxy-phen-yl)-4,5-di-hydro-1H-pyrazol-1-yl]-4,6-bis-(4-meth-oxy-phen-yl)pyrimidine.

Project description:In the title compound, C(35)H(32)N(4)O(4), the pyrazole ring forms a dihedral angle of 15.04?(8)° with the adjacent pyrimidine ring. The pyrimidine ring forms dihedral angles of 9.95?(8) and 1.86?(7)° with its adjacent meth-oxy-substituted benzene rings, whereas the equivalent angles are 80.24?(9) and 11.55?(9)° for the pyrazole ring and its adjacent benzene rings. The crystal packing features ?-? inter-actions, the centroid-centroid distance between the pyrimidine and methoxyphenyl rings being 3.604?(1)?Å. The pyrazole ring is nearly planar, with a maximum deviation of 0.020?(3)?Å for the -CH(2)- carbon.

| S-EPMC3414322 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 5-[(5-nitro-1<i>H</i>-indazol-1-yl)meth-yl]-3-phenyl-4,5-di-hydro-isoxazole.

Project description:In the title compound, C17H14N4O3, the indazole unit is planar to within 0.0171 (10) Å and makes dihedral angles of 6.50 (6) and 6.79 (4)°, respectively, with the nitro and pendant phenyl groups. The conformation of the oxazole ring is best described as an envelope. In the crystal, oblique stacks along the a-axis direction are formed by π-π stacking inter-actions between the indazole unit and the pendant phenyl rings of adjacent mol-ecules. The stacks are linked into pairs through C-H⋯O hydrogen bonds. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (36.3%), O⋯H/H⋯O (23.4%), C⋯H/H⋯C (13.4%) and N⋯H/H⋯N (11.4%) inter-actions.

| S-EPMC6323876 | biostudies-literature

Diferrocen-yl(meth-yl)phenyl-silane.

Project description:In the title mol-ecule, [Fe(2)(C(5)H(5))(2)(C(17)H(16)Si)], the cyclo-penta-dienyl rings linked to the same Fe atom are approximately eclipsed and the inter-planar angles are 1.8?(2) and 3.4?(2)°. The Fe atom is slightly closer to the substituted cyclo-penta-dienyl ring.

| S-EPMC3089330 | biostudies-literature

Bis(?-2-{bis-[(2-oxidobenzyl-idene)amino]-meth-yl}phenolato)bis-[(tetra-hydro-furan)-samarium(III)] tetra-hydro-furan disolvate.

Project description:In the centrosymmetric binuclear complex of the title solvate, [Sm(2)(C(21)H(15)N(2)O(3))(2)(C(4)H(8)O)(2)]·2C(4)H(8)O, the Sm(III) is coordin-ated in a distorted monocapped octa-hedral geometry by four O atoms and two N atoms from two tridentate deprotonated 2-{bis-[(2-oxidobenzyl-idene)amino]-meth-yl}phenolate ligands and an O atom of a tetra-hydro-furan (THF) mol-ecule. The Sm?Sm distance in the complex is 3.8057?(4)?Å. Parts of the coordinating THF mol-ecule are disordered over two sets of sites in a 0.56?(3):0.44?(3) ratio. The complex and solvent mol-ecules are linked into a three-dimensional structure via C-H?O hydrogen-bonding inter-actions.

| S-EPMC3344343 | biostudies-literature

Crystal structure of 5-benzoyl-2,4-di-phenyl-4,5-di-hydro-furan-3-carbo-nitrile.

Project description:In the title compound, C24H17NO2, the carbonyl O atom of the benzoyl group is cis with respect to the furanyl O atom, and the associated O-C-C-O torsion angle is 4.62?(19)°. The puckering of the dihydro-furan ring is close to twisted ((4) T 5), with parameters Q = 0.1856?(16)?Å and ? = 313.5?(5)°. Mol-ecules are inter-connected via a C-H?N and a C-H?O hydrogen bond, leading to layers parallel to the (200) plane and characterized by R 4 (4)(28) and R 4 (4)(36) graph-set motifs. The furan O atom does not participate in inter-molecular hydrogen bonding. The crystal lattice encompasses a solvent-accessible void of 24.7?(8)?Å(3).

| S-EPMC4555400 | biostudies-literature

(+)-(S,S)-1,3-Bis[(tetra-hydro-furan-2-yl)-meth-yl]thio-urea.

Project description:The title compound, C(11)H(20)N(2)O(2)S, is an enanti-omerically pure heterocycle-substituted thio-urea synthesized under solvent-free conditions. The thio-urea unit adopts a ZZ conformation, with the HN-(C=S)-NH core almost planar and the tetra-hydro-furfuryl groups placed below and above this plane. The whole mol-ecule thus approximates to noncrystallographic C(2) symmetry. Unexpectedly, the C=S group is not involved in inter-molecular hydrogen bonding, as generally observed in homodisubstituted thioureas. Instead, mol-ecules form a one-dimensional network based on weak N-H?O(heterocycle) hydrogen bonding, resulting in a zigzag ribbon-like structure around the crystallographic 2(1) screw axis along [100].

| S-EPMC2968003 | biostudies-literature

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