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5-Amino-3-methyl-1,2-oxazole-4-carbonitrile.

ABSTRACT: In the title compound, C(5)H(5)N(3)O, the isoxazole ring is essentially planar, with a maximum deviation of 0.007 (1) Å from the least-squares plane. The N atom of the amine group exhibits sp(2) character (sum of bond angles around this atom = 358°). In the crystal, mol-ecules are aggregated by two kinds of N-H⋯N hydrogen bonds into fused R(2) (2)(12) and R(6) (6)(26) rings, forming a slightly puckered two-dimensional array lying parallel to (101).

SUBMITTER: Shoghpour S

PROVIDER: S-EPMC3414977 | biostudies-literature |

REPOSITORIES: biostudies-literature

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1-Methyl-3-(2-methyl-phen-yl)-3,3a,4,9b-tetra-hydro-1H-chromeno[4,3-c][1,2]oxazole-3a-carbonitrile.

Project description:In the title compound, C(19)H(18)N(2)O(2), the five-membered isoxazole ring adopts an envelope conformation and the deviation of the N atom from the mean plane of the isoxazole ring is -0.3256 (11) Å. The pyran ring adopts a half-chair conformation. The isoxazole ring forms dihedral angles of 44.07 (7) and 84.23 (7)° with the pyran and methyl-benzene rings, respectively. The mol-ecular structure is stabilized by weak C-H⋯π inter-actions.

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3-Chloro-methyl-6,7-dimethyl-1,2-benz-oxazole.

Project description:In the title compound, C(10)H(10)ClNO, the benzoisoxazole ring is almost planar (r.m.s. deviation = 0.0121?Å) and the chloro substituent in the side chain is anti-clinal relative to the N-C bond of the isoxazole ring. In the crystal, adjacent mol-ecules are linked via a pair of weak C-H?N hydrogen bonds, forming dimers through a cyclic R(2) (2)(8) association.

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5-(3-Methyl-phen-yl)-3-phenyl-1,2-oxazole.

Project description:In the title compound, C(16)H(13)NO, the isoxazole ring makes dihedral angles of 16.64?(7)° with 3-methyl-phenzyl ring and 17.60?(7)° with the unsubstituted phenyl ring.

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5-Methyl-1,2-oxazole-3-carb-oxy-lic acid.

Project description:In the crystal structure of the title compound, C(5)H(5)NO(3), all the non-H atoms are approximately coplanar: the carb-oxy O atoms deviating by 0.013?(2) and -0.075?(2)?Å from the isoxazole ring plane. In the crystal, the molecules form inversion dimers linked by pairs of O-H?O hydrogen bonds and the dimers stack via ?-? inter-actions [centroid-centroid distance = 3.234?(2)?Å].

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N-(2,4-Difluoro-phen-yl)-5-methyl-1,2-oxazole-4-carboxamide hemihydrate.

Project description:In the title compound, C(11)H(8)F(2)N(2)O(2)·0.5H(2)O, the dihedral angle between the benzene and isoxazole rings is 8.08 (3)°. In the crystal, the components are linked by O-H⋯N and N-H⋯O hydrogen bonds, in which the water mol-ecule acts as both a donor and an acceptor, into a tape with an R(4) (4)(16) graph-set motif along the a axis. The water mol-ecule is located on a twofold rotation axis. The methyl H atoms were treated as disordered groups over two sites with a refined site-occupancy ratio of 0.48 (6):0.52 (6).

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N-(2,6-Dichloro-phen-yl)-5-methyl-1,2-oxazole-4-carboxamide monohydrate.

Project description:In the title compound, C(11)H(8)Cl(2)N(2)O(2)·H(2)O, the dihedral angle between the benzene and isoxazole rings is 59.10 (7)°. In the crystal, the components are linked by N-H⋯O and O-H⋯O hydrogen bonds into a three-dimensional network. The crystal structure is further stabilized by π-π stacking inter-actions [centroid-centroid distance = 3.804 (2) Å].

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Regioselective synthesis of methyl 5-(<i>N</i>-Boc-cycloaminyl)-1,2-oxazole-4-carboxylates as new amino acid-like building blocks.

Project description:A convenient and efficient synthesis of novel achiral and chiral heterocyclic amino acid-like building blocks was developed. Regioisomeric methyl 5-(N-Boc-cycloaminyl)-1,2-oxazole-4-carboxylates were prepared by the reaction of β-enamino ketoesters (including azetidine, pyrrolidine or piperidine enamines) with hydroxylamine hydrochloride. Unambiguous structural assignments were based on chiral HPLC analysis, 1H, 13C, and 15N NMR spectroscopy, HRMS, and single-crystal X-ray diffraction data.

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Crystal structure of ethyl 3-(4-chloro-phen-yl)-5-[(E)-2-(di-methyl-amino)-ethen-yl]-1,2-oxazole-4-carboxyl-ate.

Project description:In the title compound, C16H17ClN2O3, two mol-ecules, A and B, with different conformations, comprise the asymmetric unit. In mol-ecule A, the C=O group of the ester points away from the benzene ring [C-C-C=O = -170.8?(3)°], whereas in mol-ecule B, it points back towards the benzene ring [C-C-C=O = 17.9?(4)°]. The dihedral angles betweeen the oxazole and benzene rings also differ somewhat [46.26?(13) for mol-ecule A and 41.59?(13) for mol-ecule B]. Each mol-ecule features an intra-molecular C-H?O inter-action, which closes an S(6) ring. In the crystal, the B mol-ecules are linked into [001] C(12) chains by weak C-H?Cl inter-actions.

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2-Methyl-6-(trifluoro-meth-yl)imidazo[1,2-a]pyridine-3-carbonitrile.

Project description:In the title compound, C(10)H(6)F(3)N(3), the imidazo[1,2-a]pyridine group is essentially planar with a maximum deviation of 0.021 (1) Å. The F atoms in the trifluoro-methyl group and the methyl H atoms are each disordered over two sets of sites with refined site occupancies of 0.68 (1):0.32 (1). In the crystal, mol-ecules are linked into infinite chains through two C-H⋯N inter-actions forming R(2) (2)(12) and R(2) (2)(8) hydrogen-bond ring motifs. These chains are stacked along the a axis.

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6'-Amino-3'-methyl-11H,2'H-spiro-[indeno-[1,2-b]quinoxaline-11,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile ethanol monosolvate.

Project description:In the title spiro-indeno-quinoxaline compound, C(22)H(14)N(6)O·C(2)H(6)O, the five-membered ring of the indene unit and the pyran ring are perpendicular [89.11 (3)°]. In the crystal, N-H⋯N hydrogen bonds connect the spiro-indeno-quinoxaline mol-ecules, and the ethanol solvent mol-ecules complete the hydrogen-bond network via O-H⋯N and N-H⋯O inter-actions.

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