In the title quinazolin-4-one derivative, C(24)H(20)N(2)O(3), both the 4-methyl-benzoate [dihedral angle = 83.90 (9)°] and 2-tolyl [87.88 (9)°] groups are almost orthogonal to the central fused ring system. These aryl groups are oriented towards the quinazolin-4-one-bound methyl group. In the crystal, mol-ecules are connected into a three-dimensional architecture by C-H⋯O, C-H⋯π and π-π [ring c...

Residual dipolar couplings measured for weakly aligned proteins provide important restraints for molecular structure determinations by NMR1 spectroscopy which cannot be obtained otherwise.2 Residual dipolar couplings are usually measured by comparing multiplet splittings measured in anisotropic phase with those measured in isotropic phase.2,3 In the absence of scalar couplings, a residual dipol...

In the title compound, C(15)H(17)IO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by weak inter-molecular C-H⋯π inter-actions between a methyl H atom of the methyl-sulfinyl group and the benzene ring of the benzofuran system, and by an I⋯O halogen bond of 3.173 (3) Å and ...

The complete mol-ecule of the title compound, C(18)H(22)N(4)O(6), is generated by the application of a twofold axis of symmetry. Twists are evident in the mol-ecule, i.e. between each -C=N-N group and the adjacent oxazole ring [dihedral angle = 46.08 (12) °] and between the latter and attached ester group [excluding the terminal methyl group; dihedral angle = 24.4 (7) °]. In the crystal, C-H⋯O ...

In the mol-ecule of the title compound, C(17)H(15)N(5)O(3)S, the planar central heterocylic ring system is oriented at dihedral angles of 5.32 (4) and 9.41 (4)°, respectively with respect to trimethoxy-phenyl and pyridine rings. Intra-molecular C-H⋯N, C-H⋯O and C-H⋯S hydrogen bonds result in the formation of a nearly planar six-membered ring, which is oriented at a dihedral angle of 3.07 (5)° w...

The flexibility and structure transition behaviour of ZIF-8 in a series of samples with different particle size has been studied using a combination of high-resolution N2 gas adsorption isotherms and, for the first time, a broad in situ PXRD and Rietveld analysis. During the stepped adsorption process, large particles showed a narrow adsorption/desorption pressure range with a shorter equilibri...

In the title compound, [Cu(CH(3)CN)(C(13)H(10)N(2))(2)](BF(4))(2), the fivefold-coordinate Cu(II) atom is located on a twofold rotation axis, imposing twofold symmetry to the complete cation. The structure exhibits disorder of the anion, which was successfully refined using a two-site model with 0.810 (3):0.190 (3) occupancy. The methyl group of the acetonitrile ligand is likewise disordered, h...

The crystal structure of the ®rst reported non-substituted N-methyldioxazaborocane con®rms that the presence of a methyl group attached to the N atom introduces an N!B bond length that is longer than that in a simple dioxazaborocane ring. The presence of more N atoms in the vicinity of the B atom in the title compound [systematic name: 6a-(6bromopyridin-2-yl)-3a-methyl-2,3,4,5-tetrahydro-1,6-di...

In the title compound, C(14)H(12)ClNO, the aromatic rings make a dihedral angle of 59.25 (5)°. The methyl group is disordered over two equally occupied positions. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into infinite C(4) chains running along the a axis.

In the mol-ecule of the title compound, C(11)H(14)N(2)O(3), the dihedral angle between the benzene ring and the hydrazinecarboxyl-ate mean plane is 3.65 (12)°. Intra-molecular C-H⋯N and O-H⋯N hydrogen bonds result in the formation of a nearly planar six-membered ring, which is oriented at a dihedral angle of 2.38 (3)° with respect to the benzene ring, and a five-membered ring having an envelope...