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Benzene-1,4-diol-5-(1H-imidazol-1-yl)pyrimidine (1/1).

ABSTRACT: The asymmetric unit of title compound, C(7)H(6)N(4)·C(6)H(6)O(2), contains one 5-(1H-imidazol-1-yl)pyrimidine mol-ecule and two half benzene-1,4-diol mol-ecules; the benzene-1,4-diol mol-ecules are located on individual inversion centers. In the pyrimidine mol-ecule, the imidazole ring is twisted with respect to the pyrimidine ring at a dihedral angle of 25.73?(7)°. In the crystal, O-H?N hydrogen bonds link the mol-ecules to form supra-molecular chains. ?-? stacking is also observed in the crystal, the centroid-centroid distance between parallel imdazole rings being 3.5543?(16)?Å.

PROVIDER: S-EPMC3247463 | BioStudies |

REPOSITORIES: biostudies

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2-Amino-5,7-bis-(4-fluoro-phen-yl)-1',3'-dimethyl-7,8-dihydro-spiro-[pyrido[2,3-d]pyrimidine-6(5H),5'-pyrimidine]-2',4,4',6'(3H,1'H,3'H,5'H)-tetra-one ethanol solvate.

Project description:In the mol-ecule of the title compound, C(24)H(20)F(2)N(6)O(4)·C(2)H(5)OH, the pyrimidine ring is oriented at dihedral angles of 42.64?(3) and 62.94?(3)° with respect to the benzene rings, while the dihedral angle between the benzene rings is 74.45?(3)°. The pyridine ring adopts an envelope conformation. In the crystal structure, inter-molecular N-H?O and O-H?N hydrogen bonds link the mol-ecules into a two-dimensional network, forming R(2) (2)(8) ring motifs. ?-? contacts between the pyrimidine and benzene rings [centroid-centroid distances = 3.516?(1) and 3.927?(1)?Å] may further stabilize the structure.

| S-EPMC2969385 | BioStudies

2,3-Dichloro-1,4-hydro-quinone 2,3-dichloro-1,4-benzoquinone monohydrate: a quinhydrone-type 1:1 donor-acceptor [D-A] charge-transfer complex.

Project description:IN THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND (SYSTEMATIC NAME: 2,3-dichloro-benzene-1,4-diol 2,3-dichloro-cyclo-hexa-2,5-diene-1,4-dione monohydrate), C(6)H(4)Cl(2)O(2)·C(6)H(2)Cl(2)O(2)·H(2)O, the 2,3-dichloro-1,4-hydro-quinone donor (D) and the 2,3-dichloro-1,4-benzoquinone acceptor (A) mol-ecules form alternating stacks along [100]. Their mol-ecular planes [maximum deviations for non-H atoms: 0.0133?(14) (D) and 0.0763?(14)?Å (A)] are inclined to one another by 1.45?(3)° and are thus almost parallel. There are ?-? inter-actions involving the D and A mol-ecules, with centroid-centroid distances of 3.5043?(9) and 3.9548?(9)?Å. Inter-molecular O-H?O hydrogen bonds involving the water mol-ecule and the hy-droxy and ketone groups lead to the formation of two-dimensional networks lying parallel to (001). These networks are linked by C-H?O inter-actions, forming a three-dimensional structure.

| S-EPMC3247373 | BioStudies

N-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfan-yl}-4-meth-oxy-phen-yl)benzene-sulfonamide.

Project description:The title compound, C(22)H(23)BrN(4)O(3)S(2), crystallizes with two mol-ecules, A and B, in the asymmetric unit. In one of these, the meth-oxy group is disordered over two sets of sites in a 0.565?(9):0.435?(9) ratio. The benzene rings bridged by the sulfonamide group are tilted relative to each other by 37.4?(1) and 56.1?(1)° in mol-ecules A and B, respectively, while the dihedral angles between the sulfur-bridged pyrimidine and benzene rings are 72.4?(1) and 70.2?(1)° for A and B, respectively. The piperidine ring adopts a chair conformation in both mol-ecules. In the crystal, inversion dimers linked by pairs of N-H?N hydrogen bonds occur for both A and B; the dimers are linked into [010] chains by C-H?O hydrogen bonds. The crystal structure also features inversion-generated aromatic ?-? stacking inter-actions between the pyrimidine rings for both mol-ecules [centroid-centroid distances = 3.412?(2) (mol-ecule A) and 3.396?(2)?Å (mol-ecule B)].

2012-01-01 | S-EPMC3515297 | BioStudies

3,3'-(1,4-Phenyl-ene)bis-[2-(propyl-amino)-benzofuro[3,2-d]pyrimidin-4(3H)-one] ethanol disolvate.

Project description:The title compound, C(32)H(28)N(6)O(4)·2C(2)H(5)OH, consists of two 2-(propyl-amino)-benzofuro[3,2-d]pyrimidin-4(3H)-one units connected, via one of the pyrimidine N atoms, to a bridging benzene ring in the 1,4 positions. Two ethanol solvent mol-ecules are also present. The main mol-ecule lies on a center of symmetry located at the center of the benzene ring. The fused-ring system of the benzofuro[3,2-d]pyrimidine moiety is nearly planar (r.m.s. deviation = 0.016?Å) and forms a dihedral angle of 78.21?(7)° with the central benzene ring. The crystal structure features O-H?O and N-H?O inter-actions. The C atoms of the propyl-amino side chain in the main mol-ecule and the ethyl group in the solvent mol-ecule are disordered over two positions, with site-occupancy factors 0.34:0.66 and 0.42:0.58, respectively.

2012-01-01 | S-EPMC3344434 | BioStudies

tert-Butyl N-{4-methyl-3-[4-(3-pyrid-yl)pyrimidin-2-yl-oxy]phen-yl}carbamate.

Project description:In the mol-ecule of the title compound, C(21)H(22)N(4)O(3), the pyrimidine ring is oriented at dihedral angles of 0.51?(3) and 50.76?(3)° to the pyridine and benzene rings, respectively. In the crystal structure, inter-molecular N-H?N hydrogen bonds link the mol-ecules into centrosymmetric dimers, forming R(2) (2)(24) ring motifs; the dimers are linked by inter-molecular C-H?O hydrogen bonds into a two-dimensional network. ?-? contacts between the benzene rings and between the pyrimidine and pyridine rings [centroid-centroid distances = 3.891?(1) and 3.646?(1)?Å, respectively] may further stabilize the structure. Two weak C-H?? inter-actions are also present.

| S-EPMC2977178 | BioStudies

N-(5-Amino-2-methyl-phen-yl)-4-(3-pyri-dyl)-pyrimidin-2-amine.

Project description:The title compound, C(16)H(15)N(5), crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angles of the pyrimidine ring with the benzene and pyridyl rings are 22.3?(1) and 53.2?(9)°, respectively, in mol-ecule A, and 6.8?(1) and 11.6?(9)° in mol-ecule B. The crystal packing is influenced by the collective action of weak inter-molecular N-H?N hydrogen bonds, a ?-? stacking inter-action between neighbouring pyridyl rings of mol-ecule A [centroid-centroid distance = 3.8395?(10)?Å] and C-H?? inter-actions.

| S-EPMC2979750 | BioStudies

5,5'-(p-Phenyl-ene)di-1H-tetra-zole.

Project description:Crystals of the title organic compound, C(8)H(6)N(8), were generated in situ through the [2 + 3]-cyclo-addition reaction involving the precursor 1,4-dicyano-benzene and azide in water with Zn(2+) as Lewis acid. The asymmetric unit consists of one half-mol-ecule, and a twofold axis of symmetry passes through the centre of the benzene ring. There is an inter-molecular N-H?N hydrogen bond. The mol-ecules are assembled into a three-dimensional supra-molecular framework by ?-? stacking inter-actions, with a perpendicular distance of 3.256?Å [centroid-centroid = 3.9731?(8)?Å] between two tetra-zole ring planes, and 3.382?Å between the benz-ene ring and tetra-zole ring planes [centroid-centroid = 3.5010?(9)?Å].

| S-EPMC2919293 | BioStudies

N-[2-(5-Bromo-2-morpholin-4-ylpyrim-idin-4-ylsulfan-yl)-4-meth-oxy-phen-yl]-2,4,6-trimethyl-benzene-sulfonamide.

Project description:In the title compound, C(24)H(27)BrN(4)O(4)S(2), the mol-ecule is twisted at the sulfonyl S atom with a C-S(O(2))-N(H)-C torsion angle of 62.6?(3)°. The benzene rings bridged by the sulfonamide group are tilted to each other by a dihedral angle of 60.6?(1)°. The dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 62.7?(1)°. The morpholine ring adopts a chair conformation. The mol-ecular conformation is stabilized by a weak intra-molecular ?-? stacking inter-action between the pyrimidine and the 2,4,6-trimethyl-benzene rings [centroid-centroid distance = 3.793?(2)?Å]. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds into a chain along the b axis.

| S-EPMC3515169 | BioStudies

(1E,4E)-1,5-Bis(2,4,6-trimeth-oxy-phen-yl)penta-1,4-dien-3-one.

Project description:There are two crystallographically independent mol-ecules in the asymmetric unit of the title bis-chalcone derivative, C(23)H(26)O(7). The mol-ecules are unsymmetrical and almost planar: the dihedral angle between two benzene rings is 1.04?(7)° in one mol-ecule and 2.31?(7)° in the other. The central penta-1,4-dien-3-one fragment makes dihedral angles of 7.61?(7) and 6.82?(7)° with the two adjacent benzene rings in one mol-ecule, while the corresponding values are 7.85?(7) and 9.42?(6)° in the other. In both mol-ecules, the three meth-oxy groups of the two 2,4,6-trimeth-oxy-phenyl units are coplanar with the attached benzene rings [C-O-C-C- torsion angles of -1.5?(2), -7.2?(2) and 4.1?(2)° in one mol-ecule and -0.7?(2), -5.5?(2) and -0.6?(2)° in the other]. The mol-ecular conformations are stabilized by weak intra-molecular C-H?O inter-actions generating two S(6) ring motifs. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O inter-actions into zigzag chains parallel to the c axis. The crystal structure is further stabilized by C-H?? inter-actions and ?-? inter-actions with centroid-centroid distances of 3.6433?(8)?Å.

| S-EPMC3050352 | BioStudies

Crystal structure of 5,5'-[(4-fluoro-phen-yl)methyl-ene]bis-[6-amino-1,3-di-methyl-pyrimidine-2,4(1H,3H)-dione].

Project description:In the title mol-ecule, C19H21FN6O4, the dihedral angles between the benzene ring and essentially planar pyrimidine rings [maximum deviations of 0.036?(2) and 0.056?(2)?Å] are 73.32?(7) and 63.81?(8)°. The dihedral angle between the mean planes of the pyrimidine rings is 61.43?(6)°. In the crystal, N-H?O hydrogen bonds link mol-ecules, forming a two-dimensional network parallel to (001) and in combination with weak C-H?O hydrogen bonds, a three-dimensional network is formed. Weak C-H?? inter-actions and ?-? inter-actions, with a centroid-centroid distance of 3.599?(2)?Å are also observed.

2014-01-01 | S-EPMC4257154 | BioStudies

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