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4-(2-Hydroxy-benzyl-idene)-3-methyl-isoxazol-5(4H)-one.

ABSTRACT: The mol-ecular skeleton of the title mol-ecule, C(11)H(9)NO(3), is approximately planar (r.m.s. deviation = 0.0056?Å); the two rings form a dihedral angle of 6.5?(1)°. In the crystal structure, inter-molecular O-H?N hydrogen bonds involving the H atom of the hydr-oxy group and the N atom of the isoxazole ring link mol-ecules into chains running along the c axis.

SUBMITTER: Cheng Q

PROVIDER: S-EPMC2972172 | BioStudies | 2009-01-01

REPOSITORIES: biostudies

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(E)-2-Meth-oxy-6-[(5-methyl-isoxazol-3-yl)imino-meth-yl]phenol.

Project description:In the title mol-ecule, C(12)H(12)N(2)O(3), the benzene and isoxazole rings form a dihedral angle of 5.9?(6)°. The hydr-oxy group is involved in an intra-molecular O-H?N hydrogen bond [O?N = 2.616?(5)?Å], resulting in approximate planarity of the mol-ecular skeleton. In the crystal structure, mol-ecules related by translation along the c axis are stacked into columns, the shortest inter-molecular C?C distance being 3.298?(6)?Å.

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Project description:The six-membered cyclo-hexene ring in the title compound, C(17)H(19)Cl(2)NOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.716?(3)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.072?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond. The hydr-oxy group engages in inter-molecular O-H?O hydrogen bonding with adjacent acceptor atoms to generate a zigzag chain running along the c axis.

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Project description:The mol-ecular structure of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole, C8H8N2O4 (1), is composed of two trans planar isoxazole rings [r.m.s deviation = 0.006?(1)?Å], each connected with a methyl hydroxyl group. Similarly, the structure of 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole, C10H12N2O6 (2), is composed of two planar isoxazole rings [r.m.s. deviation = 0.002?(1)?Å], but with four hydroxymethyl groups as substituents. Both mol-ecules sit on a center of inversion, thus Z' = 0.5. The crystal structures are stabilized by networks of O-H?N [for (1)] and O-H?O hydrogen-bonding inter-actions [for (2)], giving rise to corrugated supra-molecular planes. The isoxazole rings are packed in a slip-stacked fashion, with centroid-to-centroid distances of 4.0652?(1)?Å for (1) (along the b-axis direction) and of 4.5379 (Å) for (2) (along the a-axis direction).

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Project description:In the title compound, C(13)H(11)ClN(2)O(3), the nine-membered bicycle includes an oxime group having the C=N group in an E configuration. The isoxazole ring is almost planar [r.m.s. deviation = 0.0056?Å]; the dihedral angle between the isoxazole and 4-chloro-phenyl ring is 75.60?(5)°. In the crystal, inter-molecular O-H?N(isoxazole) hydrogen bonds give rise to chains running along the b axis.

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Project description:In the mol-ecular structure of the title compound, also named penciclovir monohydrate, C(10)H(15)N(5)O(3)·H(2)O, the 4-hydr-oxy-3-hydroxy-methyl-but-1-yl group is connected to guanine through an N atom of the imidazole ring. Water mol-ecules stabilize the mol-ecular packing by forming O-H?O hydrogen bonds. A three-dimensional network is generated via inter-molecular N-H?N, N-H?O, O-H?N and O-H?O hydrogen bonding.

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1-[(E)-(3,4-Dimethyl-isoxazol-5-yl)imino-meth-yl]-2-naphthol.

Project description:The title Schiff base compound, C(16)H(14)N(2)O(2), has been synthesized by the reaction of 5-amino-3,4-dimethyl-isoxazole and 2-hydr-oxy-1-naphthaldehyde. The dihedral angle between the isoxazole ring and the napthyl ring system is 3.29?(7)°. The mol-ecule adopts an E configuration about the central C=N double bond. Intra-molecular O-H?N hydrogen bonding generates an S(6) ring motif. In the crystal structure, ?-? inter-actions are observed involving the isoxazole ring and the substituted benzene ring of the naphthyl unit, with centroid-centroid distances of 3.5200?(10)?Å.

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Project description:The mol-ecule of the title compound, C(8)H(8)N(4)O(2), is nearly planar, with a dihedral angle between the rings of 1.1?(1)°. Adjacent mol-ecules are linked into a layered structure by hydr-oxy-oxo O-H?O and triazol-yl-hydr-oxy N-H?O hydrogen bonds. Only one of the H atoms of the pyramidal amino group is engaged in building up the infinite layer. The second H atom of the amino group also shows hydrogen-bonding inter-actions, linking adjacent layers into a three-dimensional network.

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(Z)-4-[4-(Dimethyl-amino)benzyl-idene]-3-methyl-isoxazol-5(4H)-one.

Project description:The title compound, C(13)H(14)N(2)O(2), an isoxazol-5-one derivative, was synthesized by a one-pot, three-component condensation reaction of methyl acetoacetate, hydroxy-lamine hydro-chloride and 4-(dimethyl-amino)benzaldehyde. All the non-H atoms are co-planar [r.m.s deviation = 0.0039?Å], with a Z configuration about the C=C bond. The dihedral angle between the phenyl ring and the isoxazole ring is 2.58?(19)°.

1000-01-01 | S-EPMC2972139 | BioStudies

(Z)-4-Benzyl-idene-3-methyl-isoxazol-5(4H)-one.

Project description:In the title compound C(11)H(9)NO(2), the phenyl and isoxazole rings are almost coplanar, making a dihedral angle of 1.14?(9)°. This planarity is also assisted by an intra-molecular C-H?O hydrogen bond between the phenyl ring and the carbonyl O atom. In the crystal, weak C-H?O inter-actions generate a layered structure parallel to the ac plane.

1000-01-01 | S-EPMC3515194 | BioStudies

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