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3-[2-(5-tert-Butyl-1,2-oxazol-3-yl)hydrazinyl-idene]chroman-2,4-dione.

ABSTRACT: In the title compound, C(16)H(15)N(3)O(4), the dihedral angle between the chromane and isoxazole rings [r.m.s. deviations = 0.042 and 0.007?Å, respectively] is 20.33?(12)°. The mol-ecular geometry is stabilized by an intra-molecular N-H?O hydrogen bond. In the crystal, N-H?O hydrogen bonds generate chains along the c-axis direction. The crystal studied was a non-morohedral twin.

SUBMITTER: Jashari A

PROVIDER: S-EPMC3569789 | biostudies-literature |

REPOSITORIES: biostudies-literature

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1-(4-tert-Butyl-benz-yl)pyrimidine-2,4(1H,3H)-dione.

Project description:The asymmetric unit of the title compound, C(15)H(18)N(2)O(2), contains two independent mol-ecules with essentially identical geometries and conformations. The dihedral angles between the benzene and pyrimidine rings in the two mol-ecules are 89.96?(11) and 73.91?(11)°. The six methyl groups are disordered over two sets of sites, with site occupancies of 0.545?(4):0.455?(4) and 0.542?(7):0.458?(7) in the two mol-ecules. The crystal structure is stabilized by N-H?O hydrogen bonds.

| S-EPMC3344008 | biostudies-other

1,3-Bis(4-tert-butyl-benz-yl)pyrimidine-2,4(1H,3H)-dione.

Project description:In the crystal structure of the title mol-ecule, C(26)H(32)N(2)O(2), the six methyl groups are disordered over two positions, with site-occupancy ratios of 0.665?(8):0.335?(8) and 0.639?(8):0.361?(8). The central pyrimidine ring is almost planar with an r.m.s. deviation of 0.009?Å. The dihedral angles formed by the two benzene rings with the pyrimidine ring are 70.70?(8) and 88.02?(9)°. The dihedral angle between two benzene rings is 46.67?(10)°.

| S-EPMC3151810 | biostudies-other

Tris(2,4-di-tert-butyl-phen-yl) phosphate.

Project description:The title compound, C(42)H(63)O(4)P, was isolated from the leaves of Vitex negundo. Two of the tert-butyl groups are disordered over two orientations with occupancy ratios of 0.57 (1):0.43 (1) and 0.67 (1):0.33 (1). Several intra-molecular C-H⋯O inter-actions are observed in the mol-ecular structure.

| S-EPMC3008051 | biostudies-literature

3-{[3-(4-Chloro-phen-yl)-4,5-dihydro-1,2-oxazol-5-yl]meth-yl}-1,5-dimethyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione.

Project description:The seven-membered ring of the title mol-ecule, C(21)H(20)ClN(3)O(3), adopts a boat-shaped conformation (with the C atoms of the fused-ring as the stern and the methine C atom as the prow). The substituent at the 3-position occupies an equatorial position; its five-membered ring is approximately planar (r.m.s. deviation = 0.081 Å), and is aligned at 14.5 (1)° with respect to the chloro-phenyl ring to which it is connected.

| S-EPMC3052140 | biostudies-literature

3-{[3-(4-Meth-oxy-phen-yl)-4,5-dihydro-1,2-oxazol-5-yl]meth-yl}-1,5-dimethyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione.

Project description:The mol-ecule of the title compound, C(22)H(23)N(3)O(4), features a benzodiazepine fused-ring system whose seven-membered ring adopts a boat-shaped conformation (with the C atoms of the fused-ring as the stern and the methine C atom as the prow). The methyl-ene C atom connected to the methine C atom occupies an equatorial position. The methyl-ene C atom is connected to the five-membered oxazole ring, both of which are disordered over two positions in a 0.634 (4):0.366 (4) ratio. Weak inter-molecular C-H⋯O hydrogen bonding is present in the crystal structure.

| S-EPMC3151967 | biostudies-literature

1-sec-Butyl-3-[hy-droxy(1-methyl-1H-indol-3-yl)methyl-idene]pyrrolidine-2,4-dione.

Project description:In the title compound, C(18)H(20)N(2)O(3), the dihedral angle between the indole ring system (r.m.s. deviation = 0.018 Å) and the hy-droxy-methyl-enepyrrolidine-2,4-dione plane (r.m.s. deviation = 0.036 Å) is 9.87 (7)°. The keto and enol groups are involved in an intra-molecular O-H⋯O hydrogen bond. An intra-molecular C-H⋯O inter-action also occurs. The sec-butyl group is disordered over two orientations corresponding to an approximate 180° rotation about the N-C bond, with occupancies of 0.670 (6) and 0.330 (6). In the crystal, mol-ecules are linked into chains along the c axis by C-H⋯O hydrogen bonds.

| S-EPMC3008104 | biostudies-literature

4-{[2-(2,4-Dinitro-phen-yl)hydrazinyl-idene]meth-yl}phenol ethanol hemisolvate.

Project description:In the title compound, C(13)H(10)N(4)O(5)·0.5C(2)H(5)OH, the two benzene rings form a dihedral angle of 4.29?(9)°. The ethanol solvent mol-ecule was treated as disordered between two orientations related by symmetry (center of inversion), with occupancies fixed at 0.5. The crystal packing, stabilized by inter-molecular O-H?O and N-H?O hydrogen bonds and ?-? inter-actions [indicated by the short distance of 3.7299?(7)?Å between the centroids of benzene rings from neighbouring mol-ecules], exhibits short inter-molecular O?O contacts of 2.8226?(3)?Å.

| S-EPMC3011783 | biostudies-literature

Ethyl 2-[(2,4-difluoro-phen-yl)hydrazinyl-idene]-3-oxobutano-ate.

Project description:The asymmetric unit of the title compound, C(12)H(12)F(2)N(2)O(3), contains two mol-ecules, both of which exist in an E conformation with respect to their C=N bonds [1.321?(6) and 1.310?(6)?Å]. The mol-ecular conformations are supported by intra-molecular N-H?O hydrogen bonds, which generate S(6) rings. In the crystal, mol-ecules are linked by C-H?O and C-H?F hydrogen bonds into layers lying parallel to (001). The crystal studied was an inversion twin with a 0.58?(1):0.42?(1) domain ratio.

| S-EPMC3275180 | biostudies-literature

2-{(E)-[(2Z)-2-(1,2-Di-hydro-phthalazin-1-yl-idene)hydrazinyl-idene]meth-yl}phenol.

Project description:The title compound, C15H12N4O, adopts an E conformation with respect to the azomethine bond and crystallizes in its hydrazinyl-idene tautomeric form. The dihedral angle between the ring systems is 15.98?(7)°. The phenol O-H group forms an intra-molecular O-H?N hydrogen bond. In the crystal, pairs of N-H?N and C-H?O hydrogen bonds link neighbouring mol-ecules into centrosymmetric dimers. These dimers are inter-connected by means of three types of ?-? stacking inter-actions. One, with a centroid-centroid distance of 3.577?(1)?Å [inter-planar separation = 3.4673?(6)?Å], connects adjacent mol-ecules into centrosymmetric dimers. The other two inter-actions, on the outward facing sides of the dimers, are between phenol rings of neighboring mol-ecules [centroid-centroid separation = 3.7907?(13)?Å and inter-planar separation = 3.5071?(8)?Å], and between phthalazin units [centroid-centroid separation = 3.6001?(12)?Å and inter-planar separation = 3.4891?(7)?Å]. In combination, the ?-? inter-actions lead to the formation of infinite layers with mol-ecules stacked along [0-11]. These layers are, in turn, connected with neighbouring layers through the N-H?N and C-H?O hydrogen bonds, yielding a three-dimensional supra-molecular architecture.

| S-EPMC3790393 | biostudies-literature

tert-Butyl N-{(1S)-1-[(2,4-dihy-droxy-benzyl-idene)hydrazinecarbon-yl]-2-hy-droxy-eth-yl}carbamate ethanol monosolvate.

Project description:The mol-ecule of the title ethanol solvate, C(15)H(21)N(3)O(6)·C(2)H(6)O, adopts a curved shape; the conformation about the imine bond [N=N = 1.287 (3) Å] is E. The amide residues occupy positions almost orthogonal to each other [dihedral angle = 85.7 (2)°]. In the crystal, a network of O-H⋯O, O-H⋯N and N-H⋯O hydrogen bonds leads to the formation of supra-molecular arrays in the ab plane with the ethanol mol-ecules lying to the periphery on either side. Disorder in the solvent ethanol mol-ecule was evident with two positions being resolved for the C atoms [site occupancy of the major component = 0.612 (10)].

| S-EPMC3052090 | biostudies-literature

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