In the crystal structure of the title compound, C(3)H(3)NO(2)S(2), the four-membered C(2)S(2) ring is planar, as is the whole molecule. The short intramolecular S.O distance of 2.687 (2) A shows the five-atom system to be conjugated. The molecules pack as a two-dimensional network in the (010) plane through short intermolecular S.O [2.900 (2) and 3.077 (2) A] interactions.
Herein, we detail an atomic-level investigation of the cutinase enzyme encapsulated within a model metal-organic framework (MOF) platform using quantum mechanics calculations and molecular dynamics simulations. Cutinase, when encapsulated in an isoreticularly expanded MOF-74 (cutinase@IRMOF-74-VI), was proven to maintain its structural stability at temperatures that would otherwise denature the enzyme in its unprotected native state. Hydrogen bonding and salt bridge interactions, most notably involving arginine residues at the surface of the enzyme, were critical for stabilizing cutinase within the pore channels of IRMOF-74-VI. The findings reported support the viability of enzyme encapsulation in a porous material by demonstrating that a model enzyme not only retains its structural integrity but also remains accessible and active under extreme and foreign conditions.
Evidence for C-H···π(CuCl···HNCS) interactions, i.e. C-H···π(quasi-chelate ring) where a six-membered quasi-chelate ring is closed by an N-H···Cl hydrogen bond, is presented based on crystal structure analyses of (Ph3P)2Cu[ROC(=S)N(H)Ph]Cl. Similar intramolecular interactions are identified in related literature structures. Calculations suggest that the energy of attraction provided by such interactions approximates 3.5 kcal mol(-1).
In the crystal structure of the title compound, C(8)H(10)N(2)S(2), the molecules are linked by N-H.S hydrogen bonds between the imino group and the thione-S atoms to form a chain along the b axis. The dithiocarbazate moiety is rotated by 85.8 (2) degrees with respect to the phenyl ring.
In the title complex, C6H12N4*C8H8O3, the hexamethylenetetramine molecule accepts a single intermolecular O-H...N hydrogen bond from the hydroxy group of the 4-hydroxy-3-methoxybenzaldehyde moiety. The non-centrosymmetric crystal structure is built from alternating molecular sheets of 4-hydroxy-3-methoxybenzaldehyde and hexamethylenetetramine molecules, and is stabilized by intermolecular O-H...N, C-H...O and C-H...pi interactions.
In the title complex, the 1:1 ionic adduct of hexamethylenetetraminium and 2,4,6-trinitrophenolate, C6H13N4+*C6H2N3O7-, the cation acts as a donor for bifurcated hydrogen bonds to the O atoms of the phenolate and one of the nitro groups of the 2,4,6-trinitrophenolate anion. The crystal structure is built from sheets of cations and anions, and is stabilized by intermolecular C-H...O and C-H...pi interactions.
In the title compound, [UO(2)(C(15)H(11)O(2))(2)(C(14)H(14)OS)], the U(VI) atom is coordinated by seven O atoms in a distorted pentagonal-bipyramidal geometry. Both diphenylpropane-1,3-dionate systems are nearly planar. The sulfoxide moiety is in a distorted tetrahedral geometry, while its two aromatic rings are nearly orthogonal to one another. The crystal packing is stabilized by two bifurcated hydrogen-bonding interactions involving both uranyl O atoms.
The whole molecule of the title compound, C(19)H(14)N(4)O(2), is essentially planar, with a highly conjugated pi system. In the crystal, the molecules are packed as chains along the  direction connected by O-H.N intermolecular hydrogen bonds.
In the title compound, C18H18N2O2, the pyrazole ring has a twisted conformation on the CH-CH2 bond. The tolyl ring and the 4-meth-oxy-phenyl ring are inclined to the mean plane of the pyrazole ring by 4.40 (9) and 86.22 (9)°, respectively, while the two aromatic rings are inclined to one another by 88.75 (9)°. In the crystal, mol-ecules are linked via bifurcated C-H⋯(O,O) hydrogen bonds and C-H⋯π inter-actions, forming sheets lying parallel to the ab plane.
In the title quinoline derivative, C14H14ClNO3, there is an intra-molecular C-H⋯O hydrogen bond forming an S(6) graph-set motif. The mol-ecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-eth-oxy-quinoline mean plane. In the crystal, offset π-π inter-actions with a centroid-to-centroid distance of 3.4731 (14) Å link inversion-related mol-ecules into columns along the c-axis direction. Hirshfeld surface analysis indicates that H⋯H contacts make the largest contribution (50.8%) to the Hirshfeld surface.
In the title benzohydrazide derivative, C14H12N2O4, the azomethine C=N double bond has an E configuration. The hydrazide connecting bridge, (C=O)-(NH)-N=(CH), is nearly planar with C-C-N-N and C-N-N=C torsion angles of -177.33 (10) and -174.98 (12)°, respectively. The 4-hy-droxy-phenyl and 3,4-di-hydroxy-phenyl rings are slightly twisted, making a dihedral angle of 9.18 (6)°. In the crystal, mol-ecules are connected by N-H⋯O and O-H⋯O hydrogen bonds into a three-dimensional network, while further consolidated via π-π inter-actions [centroid-centroid distances = 3.6480 (8) and 3.7607 (8) Å]. The conformation is compared to those of related benzyl-idene-4-hy-droxy-benzohydrazide derivatives.
The title indolin-2-one compound, C28H23FN4O·C2H6O, crystallizes as a 1:1 ethanol solvate. The ethanol mol-ecule is disordered over two positions with refined site occupancies of 0.560 (14) and 0.440 (14). The pyrazole ring makes dihedral angles of 84.16 (10) and 85.33 (9)° with the indolin-2-one and indole rings, respectively, whereas the dihedral angle between indolin-2-one and indole rings is 57.30 (7)°. In the crystal, the components are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming an inversion mol-ecule-solvate 2:2 dimer with R 4 (4)(12) ring motifs. The crystal structure is consolidated by π-π inter-action between pairs of inversion-related indolin-2-one rings [inter-planar spacing = 3.599 (2) Å].
In the title compound, C13H16N2O2S, the pyrrolidine ring has a twisted conformation on the central -CH2-CH2- bond. Its mean plane is inclined to the 4-meth-oxy-benzoyl ring by 72.79 (15)°. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds to the same O-atom acceptor, forming chains along . The chains are linked via slipped parallel π-π inter-actions [inter-centroid distance = 3.7578 (13) Å], forming undulating slabs parallel to (100).
The synthesis of Janus nanosheets using κ-carrageenan (κ-Ca) as a green template endows a greener and more straightforward method compared to traditional approaches of using wax template. We hypothesize that the hydrogen bonding interaction between κ-Ca and graphene oxide (GO) allows partial masking of GO's single facet, paving the way for the asymmetric modification of the exposed surface. GO is first encapsulated within the porous hydrogel matrix formed by κ-Ca to isolate one of the facets. The exposed surface was then selectively hydrophobized to produce an amphiphilic asymmetrically modified graphene oxide (AMGO). The properties of AMGO synthesized under different κ-Ca/GO ratios were studied. The κ-Ca/GO interactions and the properties of GO and AMGO were investigated and characterized. AMGO was successfully produced with a yield of 90.37 % under optimized synthesis conditions. The separation of κ-Ca and AMGO was conducted without organic solvents, and the κ-Ca could be subsequently recovered. Furthermore, the porous hydrogel matrix formed by κ-Ca and GO exhibited excellent shape-retaining properties with high thermal tolerance of up to 50 °C. Given these benefits, this newly developed method endows sustainability and open the possibility of formulating more flexible material synthesis protocols.
In the title 1/2/2 adduct, C(4)H(12)N(2)(2+) x 2C(6)H(3)N(2)O(5)(-) x 2H(2)O, the dication lies on a crystallographic inversion centre and the asymmetric unit also has one anion and one water molecule in general positions. The 2,4-dinitrophenolate anions and the water molecules are linked by two O-H...O and two C-H...O hydrogen bonds to form molecular ribbons, which extend along the b direction. The piperazine dication acts as a donor for bifurcated N-H...O hydrogen bonds with the phenolate O atom and with the O atom of the o-nitro group. Six symmetry-related molecular ribbons are linked to a piperazine dication by N---H.O and C---H.O hydrogen bonds.
In the crystal structure of the title compound, C(11)H(16)N(4)OS, the phenyl ring and the thiosemicarbazone moiety from a dihedral angle of 7.7 (1) degrees. The crystal structure is governed by N-H.O and O-H.S hydrogen bonds leading to the formation of a two-dimensional network.
The title molecule, C(13)H(13)N(3)O(3).H(2)O, is in the form of a monohydrated zwitterion. The tetrahydropyridinium ring adopts an envelope conformation and is nearly coplanar with the plane of the imidazoline ring. The water solvate molecule plays an important role as a bridge between zwitterions, forming molecular chains running along the c direction, which are interconnected by N-H.O hydrogen bonds into molecular ribbons. The crystal packing is further stabilized by another N-H.O and one O-H.N hydrogen bond, which interconnect the molecular ribbons.
In the title ternary complex, C(10)H(9)N(2)(+).C(7)H(3)N(2)O(6)(-).C(7)H(4)N(2)O(6), the pyridinium cation adopts the role of the donor in an intermolecular N-H.O hydrogen-bonding interaction with the carboxylate group of the 3,5-dinitrobenzoate anion. The molecules of the ternary complex form molecular ribbons perpendicular to the b direction, which are stabilized by one N-H.O, one O-H.O and five C-H.O intermolecular hydrogen bonds. The ribbons are further interconnected by three intermolecular C-H.O hydrogen bonds into a three-dimensional network.