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Crystal structure of 6-hy-droxy-5-(2-meth-oxy-phenoxy)-2,2'-bipyrimidin-4(3H)-one.

ABSTRACT: In the title compound, C15H12N4O4, the dihedral angle between the heterocyclic rings is 12.60 (8)°, and that between the benzene ring and the adjacent heterocyclic ring is 85.14 (6)°. In the crystal, a combination of N-H⋯O and O-H⋯O hydrogen bonds link mol-ecules related by a glide plane into a C(5) C(6)[R (2) 2(9)] chain of rings, which is a distinctly different packing motif to those observed in hydrated modifications of this compound.

SUBMITTER: Sagar BK

PROVIDER: S-EPMC4992917 | biostudies-literature |

REPOSITORIES: biostudies-literature

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4-Hy-droxy-5-(2-meth-oxy-phen-oxy)-2,2'-bipyrimidin-6(5H)-one dihydrate.

Project description:The title compound, C15H12N4O4·2H2O, crystallizes with two independent water mol-ecules in the asymmetric unit. The dihedral angles between the mean planes of the benzene and pyrimidine rings and that of the pyrimidin-4-one ring are 85.1?(9) and 82.1?(1)°, respectively. The mean plane of the pyrimidine ring is twisted by 12.8?(8)° from that of the pyrimidin-4-one ring. The dihedral angles between the benzene ring and the mean planes of the pyrimidine and pyrimidin-4-one rings are 85.1?(9) and 82.1?(1)°, respectively.In the crystal, N-H?O, O-H?N and O-H?O hydrogen bonds involving both water mol-ecules are present; these link the mol-ecules into a two-dimensional network parallel to (010). In addition, weak C-H?? and ?-? [centroid-centroid distance = 3.6183?(8)?Å] inter-actions occur.

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Crystal structure of 5-hy-droxy-methyl-2-meth-oxy-phenol.

Project description:In the title compound, C8H10O3, the hy-droxy-methyl group is twisted by 74.51 (13)° from the plane of the benzene ring to which it is connected. By contrast, the benzene and meth-oxy groups are almost coplanar, making a dihedral angle of 4.0 (2)°. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network.

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Crystal structure of 2-(2,3-di-meth-oxy-naphthalen-1-yl)-3-hy-droxy-6-meth-oxy-4H-chromen-4-one.

Project description:In the title compound, C22H18O6, the dimeth-oxy-substituted naphthalene ring system is twisted relative to the 4H-chromenon skeleton by 88.96?(3)°. The two meth-oxy substituents are tilted from the naphthalene ring system by 1.4?(4) and 113.0?(2)°, respectively. An intra-molecular O-H?O hydrogen bond closes an S(5) ring motif. In the crystal, pairs of O-H?O hydrogen bonds form inversion dimers with R (2) 2(10) loops and C-H?O inter-actions connect the dimers into [010] chains.

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Crystal structure of 2-(3,4-di-meth-oxy-phen-yl)-3-hy-droxy-4H-chromen-4-one.

Project description:In the title compound, C17H14O5, the dimeth-oxy-substituted benzene ring is twisted relative to the 4H-chromenon skeleton (r.m.s. deviation = 0.015?Å) by 5.2?(4)°. The C atoms of the meth-oxy groups lie close to the plane of their attached benzene ring [deviations = 0.036?(3) and 0.290?(3)Å for the meta and para substituents, respectively]. An intra-molecular O-H?O hydrogen bond closes an S(5) ring. In the cystal, inversion dimers linked by pairs of O-H?O hydrogen bonds generate R 2 (2)(10) loops and C-H?O inter-actions connect the dimers into [010] chains.

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7-Hy-droxy-6-meth-oxy-2H-chromen-2-one.

Project description:The title compound, C(10)H(8)O(4), is one of the coumarins existing in Morinda citrifolia L (Noni). The chromenone ring system is approximately planar with a maximum deviation of 0.0208?(14)?Å. The meth-oxy group does not deviate from this plane [C-O-C-C torsion angle = -1.5?(3)°], indicating that the whole mol-ecule is almost planar. In the crystal packing, inter-molecular O-H?O hydrogen bonds link the mol-ecules into chains. These are further connected by C-H?O hydrogen bonds.

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2,2'-[(3-Bromo-4-hy-droxy-5-meth-oxy-phen-yl)methyl-idene]bis-(3-hy-droxy-5,5-dimethyl-cyclo-hex-2-en-1-one).

Project description:In the title compound, C(24)H(29)BrO(6), the dihedral angle between the cyclo-hexenone mean planes is 57.63?(2)° while the dihedral angles between the benzene ring and the cyclo-hexenone mean planes are 58.42?(2) and 69.08?(3)°. The two cyclo-hexenone rings both show an envelope conformation, with the C atom bearing two methyl groups as the flap atom in each ring. Two intra-molecular O-H?O hydrogen bonds occur. In the crystal, molecules are linked via pairs of O-H?O hydrogen bonds, forming inversion dimers.

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3-Ethyl-3-hy-droxy-8-meth-oxy-quinoline-2,4(1H,3H)-dione monohydrate.

Project description:In the title hydrate, C(12)H(13)NO(4)·H(2)O, the piperidine ring that is fused to the benzene ring is in a sofa conformation with the chiral C atom lying 0.4084?(18)?Å out of the plane of the nine fused-ring atoms. In the crystal, O-H?O and N-H?O hydrogen bonds link the organic mol-ecules and water mol-ecules into chains running along the b-axis direction. The chains are further connected into layers parallel to the bc plane by ?-? inter-actions between inversion-related benzene rings [centroid-centroid distance = 3.8846?(9)?Å].

| S-EPMC3515289 | biostudies-literature

2,2-Bis(hy-droxy-meth-yl)-2,3-dihydro-1H-pyrrolizin-1-one.

Project description:The title compound, C(9)H(11)NO(3), was prepared by an Aldol reaction of 2,3-dihydro-1H-pyrrolizin-1-one with formaldehyde. The asymmetric unit contains six mol-ecules. The pyrrolizine ring system in each mol-ecule is planar, the maximum atomic deviation being 0.066?(2)?Å. In the crystal structure, mol-ecules are liked together by an extensive O-H?O hydrogen-bonding network.

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Crystal structure of ethyl 4-[(E)-(4-hy-droxy-3-meth-oxy-benzyl-idene)amino]-benzoate: a p-hy-droxy Schiff base.

Project description:The title p-hy-droxy Schiff base, C17H17NO4, was synthesized via the condensation reaction of benzocaine with vanillin. The benzyl-idine and benzoate rings are inclined to one another by 24.58 (8)°, and the conformation about the C=N bond is E. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming zigzag chains propagating along [010]. Adjacent chains are linked by C-H⋯π and weak offset π-π inter-actions [inter-centroid distance = 3.819 (1) Å], forming sheets parallel to (10-2).

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Crystal structure of 3-(hy-droxy-meth-yl)chromone.

Project description:In the title compound, C10H8O3 (systematic name 3-hy-droxy-methyl-4H-chromen-4-one), the fused-ring system is slightly puckered [dihedral angle between the rings = 3.84 (11)°]. The hy-droxy O atom deviates from the heterocyclic ring by 1.422 (1) Å. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R 2 (2)(12) loops. The dimers are linked by aromatic π-π stacking [shortest centroid-centroid distance = 3.580 (3) Å], and C-H⋯O hydrogen bonds, generating a three-dimensional network.

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