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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

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

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

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

4-tert-Butyl-3',4'-bis-(4-methyl-phen-yl)-3,4-dihydro-1H,4'H-spiro-[naphthalene-2,5'-[1,2]oxazol]-1-one.

Project description:In the title compound, C(30)H(31)NO(2), the cyclo-hexa-none ring in the naphthalene fused-ring system adopts a half-chair conformation, presumably due to conjugation of the benzene ring. The naphthalene ring system makes dihedral angles of 86.63?(7), 65.15?(8) and 63.18?(8)° with respect to the two methyl-benzene planes and the 1,2-oxazole ring system. Inter-molecular C-H?O and C-H?N hydrogen bonding and C-H?? inter-actions stabilize the crystal structure. The H atoms of the two methyl groups of the methyl-phenyl groups are disordered over two positions with equal occupancies.

| S-EPMC3152001 | biostudies-literature

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