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Crystal structure of 5-(5,6-di-hydro-benzo[4,5]imidazo[1,2-c]quinazolin-6-yl)-2-meth-oxy-phenol.

ABSTRACT: In the mol-ecule of the title compound, C21H17N3O2, the 5,6-di-hydro-benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra-molecular O-H⋯O hydrogen bond is present. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains running parallel to [10-1].

SUBMITTER: Adam F

PROVIDER: S-EPMC4719928 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-(5,6-Dihydro-benzimidazo[1,2-c]quinazolin-6-yl)-5-meth-oxy-phenol.

Project description:In the title quinazoline derivative, C(21)H(17)N(3)O(2), the benzimidazole unit makes dihedral angles of 8.29?(5) and 81.79?(5)° with the benzene rings of the quinazoline and meth-oxy-phenol units, respectively. The nitro-gen-containing six-membered ring adopts a half-chair conformation. In the crystal, the mol-ecules are linked through O-H?N hydrogen bonds into screw chains along the b axis; adjacent chains are further connected by N-H?O hydrogen bonds, thereby forming a two-dimensional network lying parallel to the bc plane. Weak C-H?? and ??? inter-actions with centroid-centroid distances of 3.5258?(8) and 3.7184?(7)?Å are present and N?O [2.6816?(15) and 3.0519?(15)?Å] short contacts also occur.

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Project description:In the title compound, C(22)H(19)N(3)O(2), the phenol ring forms dihedral angles of 88.93?(10) and 87.95?(12)° with the benzimidazole system and the quinazoline benzene ring, respectively. In the crystal, mol-ecules are linked via O-H?N hydrogen bonds into infinite chains along [100]. An intra-molecular N-H?O hydrogen bond generates an S(6) ring.

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Project description:The asymmetric unit of the title compound, C(20)H(15)N(3)O, contains two independent mol-ecules, each of which is disordered over two sets of sites corresponding to a rotation of approximately 180° of the dihydro-benzimidazoquinazoline moiety, with refined site occupancies of 0.7479 (13) and 0.2521 (12) for both mol-ecules. The pyrimidine rings are in sofa conformations. In one mol-ecule, the hy-droxy-substituted benzene ring forms dihedral angles of 83.9 (3) and 82.4 (4)° for the major and minor components, respectively, with the mean plane of the benzimidazole ring system. The corres-ponding dihedral angles in the other mol-ecule are 88.31 (14) and 85.8 (6)°. In the crystal, mol-ecules are linked via inter-molecular O-H⋯N and N-H.·O hydrogen bonds into chains along [100].

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2-(5,6-Dihydro-benzimidazo[1,2-c]quinazolin-6-yl)-5-methyl-phenol.

Project description:In the title compound, C(21)H(17)N(3)O, the imidazole ring is essentially planar, with a maximum deviation of 0.009?(1)?Å. The mol-ecule is disordered over two sites corresponding to a rotation of approximately 180° with a refined occupancy ratio of 0.9180?(14):0.0820?(14). The central pyrim-idine ring makes dihedral angles of 5.02?(5), 3.97?(5) and 6.28?(5)°, respectively, with the planes of the imidazole and the terminal phenyl rings for the major component; the values for the minor component are 5.8?(7), 5.0?(6) and 8.5?(6)°, respectively. Part of the observed planarity is accounted for in terms of an intra-molecular N-H?O hydrogen bond. In the crystal, mol-ecules of the major component are connected by O-H?N hydrogen bonds, forming supra-molecular chains along the c axis.

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Project description:In the title compound, C(13)H(9)Br(2)N(3)O, the mol-ecular skeleton, influenced by an intra-molecular O-H?N hydrogen bond, is roughly planar, with a mean deviation of 0.033?Å. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains propagating in [100]. Weak inter-molecular ?-? inter-actions [centroid-centroid distances = 3.760?(3) and 3.723?(3)?Å] further consolidate the packing.

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3-Meth-oxy-2-[5-(naphthalen-2-yl)-4,5-di-hydro-1H-pyrazol-3-yl]phenol.

Project description:The asymmetric unit of the title compound, C20H18N2O2, contains two independent mol-ecules in which the dihedral angles between the naphthalene ring system [r.m.s. deviations = 0.012 (1) and 0.015 (1) Å] and the benzene ring are 71.65 (6) and 74.51 (6)°. In the crystal, pairs of N-H⋯O hydrogen bonds form two independent inversion dimers with graph-set notation R 2 (2)(14). In addition, each mol-ecule contains an intra-molecular O-H⋯N hydrogen bond with an S(6) motif.

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2-(5,6-Di-hydro-benzimidazolo[1,2-c]quinazolin-6-yl)aniline methanol solvate.

Project description:In the structure of the title compound, C(20)H(16)N(4)·CH(4)O, the aniline ring forms dihedral angles of 89.9?(2) and 85.4?(2)° with the benzimidazole and benzene rings, respectively. The orientation of the aniline ring is mainly determined by strong hydrogen bonds between the amino group and the non-fused quinazoline N atom. Inter-molecular hydrogen bonds of the N-H?N-H?N type along [010] and the N-H?O-H?N type along [100] are formed, resulting in C(2) (2)(4) and C(2) (2)(10) descriptors, respectively, on a binary level of graph-set analysis. There are C-H?? contacts with H?? distances of 2.44?Å; however, no ?-stacking is observed.

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Project description:IN THE TITLE COMPOUND [SYSTEMATIC NAME: bis-(4-meth-oxy-3,4-di-hydro-quinazolin-1-ium) 2,5-di-chloro-3,6-dioxo-cyclo-hexa-1,4-diene-1,4-diolate], 2C9H11N2O(+)·C6Cl2O4 (2-), the chloranil-ate anion lies about an inversion center. The 4-meth-oxy-3,4-di-hydro-quinazolin-1-ium cations are linked on both sides of the anion via bifurcated N-H?(O,O) and weak C-H?O hydrogen bonds, giving a centrosymmetric 2:1 aggregate. The 2:1 aggregates are linked by another N-H?O hydrogen bond into a tape running along [1-10]. The tapes are further linked by a C-H?O hydrogen bond into a layer parallel to the ab plane.

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Project description:The title compound, C11H18O5, was isolated from a liquid culture of Pestalotiopsis sp. In the mol-ecule, the pyran-2-one ring assumes a half-chair conformation. The two terminal C atoms of the pentyl group were refined as disordered over two sets of sites, with refined occupancies of 0.881 (10) and 0.119 (10). In the crystal, mol-ecules are linked via O-H⋯O hydrogen bonds forming a three-dimensional network.

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