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Crystal structure of methyl 2-[5-(2-hy-droxy-phen-yl)-2H-tetra-zol-2-yl]acetate.

ABSTRACT: The title compound, C₁₀H₁₀N₄O₃, was synthesized by the esterification of hy-droxy-phenyl tetra-zole. There is an intra-molecular O-H?N hydrogen bond present involving the hy-droxy group and the tetra-zole ring. The tetra-zole ring is inclined to the phenol ring by 2.85?(13)°, while the methyl acetate group is almost normal to the tetra-zole ring, making a dihedral angle of 82.61?(14)°. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds, forming inversion dimers. Within the dimers, the phenol rings are linked by offset ?-? inter-actions [inter-centroid distance = 3.759?(2)?Å]. There are no further significant inter-molecular inter-actions present in the crystal. The hy-droxy group is disordered about positions 2 and 6 on the benzene ring, with a refined occupancy ratio of 0.531?(5):0.469?(5).

SUBMITTER: Lee SG

PROVIDER: S-EPMC5730263 | BioStudies | 2017-01-01

REPOSITORIES: biostudies

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Methyl 5-(4-hy-droxy-3-meth-oxy-phen-yl)-2-(4-meth-oxy-benzyl-idene)-7-methyl-3-oxo-2,3-dihydro-5H-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C(24)H(22)N(2)O(6)S, a pyrimidine ring substituted with 4-hy-droxy-3-meth-oxy-phenyl is fused with a thia-zole ring. The 4-hy-droxy-3-meth-oxy-phenyl group is positioned axially to the pyrimidine ring, making a dihedral angle 85.36?(7)°. The pyrimidine ring adopts a twist boat conformation. In the crystal, O-H?N inter-actions result in a chain running along the b axis. The carbonyl O atom bonded to the thia-zole ring is involved in two C-H?O hydrogen-bond inter-actions forming centrosymmetric dimers; the ten- and six-membered rings resulting from these inter-actions have R(2) (2)(10) and R(1) (2)(6) motifs, respectively.

2011-01-01 | S-EPMC3239076 | BioStudies

Crystal structure of 3-[({2-[bis-(2-hy-droxy-benz-yl)amino]-eth-yl}(2-hy-droxy-benz-yl)amino)-meth-yl]-2-hydroxy-5-methyl-benzaldehyde.

Project description:The non-symmetric title mol-ecule, C32H34N2O5, is based on a tetra-substituted ethyl-enedi-amine backbone. The mol-ecular structure consists of three hy-droxy-benzyl groups and one 2-hy-droxy-5-methyl-benzaldehyde group bonded to the N atoms of the di-amine unit. The ethyl-enedi-amine skeleton shows a regular extended conformation, while the spatial orientation of the phenol arms is governed by hydrogen bonds. In the 2-hy-droxy-5-methyl-benzaldehyde group, an intra-molecular S(6) O-H?O hydrogen bond is observed between the alcohol and aldehyde functions, and the neighbouring phenol arm participates in an intra-molecular S(6) O-H?N hydrogen bond. The third phenol group is involved in a bifurcated intra-molecular hydrogen bond with graph-set notation S(6) for O-H?N and O-H?O intra-molecular hydrogen bonds between neighbouring amine and phenol arms, respectively. Finally, the fourth phenol group acts as an acceptor in a bifurcated intra-molecular hydrogen bond and also acts as donor in an inter-molecular hydrogen bond, which connects inversion-related mol-ecules into dimers with R 4 (4)(8) ring motifs.

1000-01-01 | S-EPMC4257411 | BioStudies

2-[4-(Piperidin-1-yl)-5H-chromeno[2,3-d]pyrimidin-2-yl]phenol.

Project description:In the title compound, C22H21N3O2, the pyrimidine ring is essentially planar [maximum deviation = 0.018?(2)?Å] and forms dihedral angles of 22.70?(8) and 0.97?(7)°, respectively, with the fused benzene ring and the hy-droxy-substituted benzene ring. The piperidine ring has a chair conformation and the pyran ring has a flattened twist-boat conformation. The hy-droxy group was refined as disordered over two sets of sites in a 0.702?(4):0.298?(4) ratio. The disorder corresponds to a rotation of approxomiately 180° about the C-C bond connecting the phenol group to the pyrimidine ring and hence, both the major and minor components of disorder form intra-molecular O-H?N hydrogen bonds. In the crystal, pairs of weak C-H?? inter-actions form inversion dimers. In addition, ?-? inter-actions are observed between the pyrimidine ring and the hy-droxy-substituted benzene ring [centroid-centroid separation = 3.739?(2)?Å].

1000-01-01 | S-EPMC3998607 | BioStudies

2-[4-(2-Hy-droxy-propan-2-yl)-1H-1,2,3-triazol-1-yl]phenol.

Project description:In the title compound, C(11)H(13)N(3)O(2), the 1,2,3-triazole ring and the phenol ring form a dihedral angle of 55.46?(5)°. In the crystal, inversion-related mol-ecules associate through pairs of hy-droxy-phenol O-H?O hydrogen bonds, giving centrosymmetric cyclic dimers [graph set R(2) (2)(18)]. These dimers are linked into infinite chains along [001], giving an overall two-dimensional network structure parallel to the bc plane through hy-droxy O-H?N and triazole C-H?N hydrogen bonds.

1000-01-01 | S-EPMC3344188 | BioStudies

9?-Hy-droxy-6,9-dimethyl-3-methyl-ene-3a,4,8,9,9a,9b-hexa-hydro-azuleno[4,5-b]furan-2(3H)-one.

Project description:The title compound, C(15)H(18)O(3), was synthesized from 9?-hy-droxy-parthenolide (9?-hy-droxy-4,8-dimethyl-12-methylen-3,14-dioxa-tricyclo-[9.3.0.0(2,4)]tetra-dec-7-en-13-one), which was isolated from the chloro-form extract of the aerial parts of Anvillea radiata. The seven-membered ring of the title compound shows a chair conformation, while the five-membered rings exibit different conformations, viz a twisted one for the lactone ring and an envelope conformation for the other five-membered ring with the C atom closest to the hydroxy group forming the flap. In the crystal, O-H?O hydrogen bonds connect mol-ecules into dimers that are inter-connected by C-H?O inter-actions, producing supramolecular chains along the b axis.

1000-01-01 | S-EPMC3275063 | BioStudies

Crystal structure of (E)-2-{[(6-meth-oxy-1,3-benzo-thia-zol-2-yl)imino]-meth-yl}phenol.

Project description:The title compound, C15H12N2O2S, crystallizes in the ortho-rhom-bic space group Pna21 , with two mol-ecules in the asymmetric unit (Z' = 2). Each mol-ecule consists of a 2-hy-droxy Schiff base moiety linked through a spacer to a 2-amino-benzo-thia-zole moiety. Each mol-ecule contains an intra-molecular hydrogen bond between the -OH group and imine N atom, forming a six-membered ring. The two independent molecules are linked by a pair of C-H?O hydrogen bonds, forming dimers with an R (2) 2(20) ring motif. These dimers are further lined into sheets in the ab plane by weak inter-molecular C-H?N inter-actions. The structure was refined as an inversion twin.

1000-01-01 | S-EPMC4438847 | BioStudies

4-[Tris(1H-pyrazol-1-yl)meth-yl]phenol.

Project description:The title compound, C(16)H(14)N(6)O, was prepared by the condensation of 4-(trifluoro-meth-yl)phenol and sodium pyrazol-1-ide in a yield of 58%. The dihedral angles formed by the planes of the pyrazole rings are 50.7?(2), 71.2?(3) and 95.8?(2)°. The mol-ecules are associated into dimers by pairs of inter-molecular O-H?N hydrogen bonds involving the hy-droxy groups and pyrazole N atoms. In addition, ?-? stacking between the phenol rings of these inversion-related dimers is observed, with a ring centroid-to-centroid distance of 3.9247?(10)?Å.

1000-01-01 | S-EPMC3247439 | BioStudies

Crystal structure of 9-(3-bromo-5-chloro-2-hydroxy-phen-yl)-10-(2-hy-droxy-eth-yl)-3,3,6,6-tetra-methyl-3,4,6,7,9,10-hexa-hydro-acridine-1,8(2H,5H)-dione.

Project description:The title compound C25H29BrClNO4, comprises a 3,3,6,6-tetra-methyl-tetra-hydro-acridine-1,8-dione ring system that carries a hy-droxy-ethyl substituent on the acridine N atom and a 3-bromo-5-chloro-2-hy-droxy-phenyl ring on the central methine C atom of the di-hydro-pyridine ring. The benzene ring is inclined to the acridine ring system at an angle of 89.84?(6)° and this conformation is stabilized by an intra-molecular O-H?O hydrogen bond between the hy-droxy substituent on the benzene ring and one of the carbonyl groups of the acridinedione unit. In the crystal, O-H?O, C-H?O and C-H?Br hydrogen bonds combine to stack mol-ecules in inter-connected columns propagating along the a-axis direction.

1000-01-01 | S-EPMC4158539 | BioStudies

6,6'-Dimethyl-2,2'-[imidazolidine-1,3-diyl-bis(methyl-ene)]diphenol.

Project description:In the title compound, C19H24N2O2, a di-Mannich base derived from 2-methyl-phenol and 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodecane, the imidazolidine ring adopts a twist conformation, with a twist about the ring N-C bond [C-N-C-C torsion angle = -44.34?(14)°]. The two 2-hy-droxy-3-methyl-benzyl groups are located in trans positions with respect to the imidazolidine fragment. The structure displays two intra-molecular O-H?N hydrogen bonds, which each form an S(6) ring motif. In the crystal, the mol-ecules are linked by weak C-H?O inter-actions with a bifurcated acceptor, forming a three-dimensional network.

1000-01-01 | S-EPMC3998388 | BioStudies

rac-Ethyl 4-hy-droxy-6-(2-hy-droxy-phen-yl)-2-oxo-4-(trifluoro-methyl)per-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(14)H(15)F(3)N(2)O(5), prepared by reaction of 2-hy-droxy-benzaldehyde, ethyl 4,4,4-trifluoro-3-oxobutano-ate and urea, the tetra-pyrimidine ring adopts a half-chair conformation. The crystal structure is stabilized by five inter-molecular hydrogen bonds, three O-H?O and two N-H?O, giving cyclic dimers (through three hydrogen bonds) which are further extended into a two-dimensional network.

1000-01-01 | S-EPMC3006922 | BioStudies

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