In the title complex, [V(C(15)H(12)N(2)O(4))(CH(3)O)O], the V(V) ion exhibits a distorted square-pyramidal coordination geometry; three donor atoms from a hydrazone ligand and one O atom of the deprotonated methanol define the coordination basal plane. The V(V) ion is displaced by 0.464 (1) Å from the basal plane towards the axial oxide O atom. Intra-molecular O-H⋯N hydrogen bonding occurs. Int...

The title compound, C(7)H(3)Cl(2)NO(4), was prepared by the reaction of 2,4-dichloro-6-nitro-toluene with 20% HNO(3) solution at 430 K. The carboxyl and nitro groups are twisted by 82.82 (12) and 11.9 (2)°, respectively, with respect to the benzene ring. The crystal structure is stabilized by O-H⋯O hydrogen bonding between carboxyl groups and weak C-H⋯O hydrogen bonding between the nitro group ...

The title compound, [Re2(C3H7COO)2Cl4{(CH3)2SO}2], comprises binuclear complex mol-ecules [Re-Re = 2.24502 (13) Å] involving cis-oriented double carboxyl-ate bridges, four equatorial chloride ions and two weakly bonded O atoms from dimethyl sulfoxide ligands in the axial positions at the Re(III) atoms. In the crystal, mol-ecules are linked into corrugated layers parallel to (101) by very weak C...

In the title compound, {[Co(C(10)H(8)N(2))(H(2)O)(4)](ClO(4))(2)·2C(10)H(8)N(2)·2H(2)O}(n), slightly distorted octa-hedrally coordinated Co(II) ions situated on inversion centers are linked into polycationic chains through 4,4'-bipyridine tethering ligands. These are connected into supra-molecular layers by hydrogen bonding involving aqua ligands, perchlorate anions and uncoordinated water mol-...

The title compound, C(16)H(28)N(2)O(3)S, is dimerized by inversion symmetry-related inter-molecular O-H⋯N hydrogen bonding, forming an R(2) (2)(16) motif. The dimers are also linked through inter-molecular C-H⋯O hydrogen bonding. The compound is chiral with a stereogenic centre located in the thia-zole ring, but in the crystal structure it forms a racemate. The thia-zole ring has an envelope co...

In the title compound, C(3)H(7)N(6) (+)·C(7)H(5)O(5) (-)·2H(2)O, the melaminium and benzoate ions are approximately planar (r.m.s. deviation of the non-hydrogen atoms is 0.093 Å) and there is a strong C(2) (2)(8) hydrogen-bonding embrace between them. The centre of symmetry generates a second acid-base pair which is bound to the first by a C(2) (2)(8) (N-H⋯N) embrace common between melamine mol...

In the mol-ecule of the title compound, C(16)H(14)O(5), all non-H atoms are approximately co-planar [maximum atomic deviation = 0.064 (5) Å]. The hy-droxy group is a hydrogen-bond donor to a carbonyl O atom. Weak intermolecular C-H⋯O hydrogen bonding is present in the crystal structure. The crystal structure is 'whole-mol-ecule disordered' about an axis that runs approximately along the length ...

certainty although its general position is reasonably well defined. In the energy refinement, this part of the structure contracts and attempts to fold back onto the N-terminal domain, leading not only to a large movement as found in other external loops but also a large conformational change in the main chain. Re-examination of this loop has shown that an alternative local conformation can be ...

The excited-state proton transfer (ESPT) via proton transfer wires in green fluorescent protein (GFP) plays an important role on the spectroscopic of GFP. In this work, we use the proton transfer wires and the chromophore complex to simulate the tautomer structures of neutral state and the intermediate state in wt-GFP. And we employ the time-dependent density functional theory combined with the...

In this work, hydrogen-bonding interactions between apigenin and water/ethanol were investigated from a theoretical perspective using quantum chemical calculations. Two conformations of apigenin molecule were considered in this work. The following results were found. (1) For apigenin monomer, the molecular structure is non-planar, and all of the hydrogen and oxygen atoms can be hydrogen-bonding...