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(Z)-Amino-(2-methyl-3-oxoisoindolin-1-yl-idene)acetonitrile.

ABSTRACT: The asymmetric unit of the title compound, C(11)H(9)N(3)O, contains two independent and nearly identical mol-ecules (A and B). Mol-ecule A can be transformed to B using a rotation of approximately 85° around the [111] direction. Each A mol-ecule is connected to three B mol-ecules via N-H?N and N-H?O hydrogen bonds and vice versa. Centrosymmetric-ally related mol-ecules of the same residue form ?-? inter-actions with centroid-centroid distances of 4.326?(1) and 3.826?(1)?Å for the benzene rings of mol-ecules A and B, respectively.

PROVIDER: S-EPMC2971748 | BioStudies |

REPOSITORIES: biostudies

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Project description:In the title mol-ecule, C16H14N4O4, the quinazoline ring is substanti-ally planar (r.m.s. deviation = 0.0129?Å) and forms a dihedral angle of 2.73?(8)° with the benzene ring. The conformation of the mol-ecule is stabilized by an intra-molecular C-H?N hydrogen bond. In the crystal, mol-ecules are linked into chains running parallel to the b axis by C-H?O hydrogen bonds. In addition, ?-? stacking is observed between dimethoxy-substituted and nitro-substituted benzene rings, with centroid-centroid distances in the range 3.6438?(10)-3.7148?(10)?Å.

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

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1-(4-Chloro-phenyl-sulfon-yl)-5-(4-fluoro-phen-yl)-5-methyl-imidazolidine-2,4-dione.

Project description:The title compound, C(16)H(12)ClFN(2)O(4)S, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. The two mol-ecules are U-shaped with similar geometries and conformations. The mean planes through the benzene rings are inclined to one another by 6.07 (8)° in mol-ecule A and 8.67 (8)° in mol-ecule B. They are separated with a centroid-centroid distance of 3.9096 (10) Å in mol-ecule A and 3.9118 (10) Å in mol-ecule B. Mol-ecules A and B lie adjacent to one another, with a centroid-centroid distance of 3.7592 (10) Å between the fluoro-phenyl ring of mol-ecule A and the chloro-phenyl-sulfonyl ring of mol-ecule B and with a dihedral angle of 5.75 (8)° between the ring planes. In the crystal structure, A and B mol-ecules are linked by N-H⋯O hydrogen bonds, forming centrosymmetric dimers. These dimers stack along the [110] direction and are linked by C-H⋯O and C-H⋯F inter-actions. There are also some short halide⋯halide contacts [Cl⋯F = 3.0499 (14) and 3.1224 (13) Å, and F⋯F = 3.0612 (17) Å].

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