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Ethyl 7-methyl-2-phenyl-pyrazolo-[1,5-a]pyrimidine-5-carboxyl-ate.

ABSTRACT: The fused pyrazole and pyrimidine rings in the title compound, C16H15N3O2, are almost coplanar, being inclined to one another by 1.31?(12)°. The mean plane of this fused ring system is nearly coplanar with the phenyl ring, as indicated by the dihedral angle between their planes of 1.31?(12)°. The fused-ring system and the phenyl ring are nearly coplanar, as indicated by the dihedral angle of 1.27?(10)°. In the crystal, mol-ecules form inversion dimers via pairs of C-H?O hydrogen bonds. C-H?N inter-actions connect the dimers into a three-dimensional network. In addition, ?-? contacts are observed, with centroid-centroid distances of 3.426?(2)?Å.

SUBMITTER: Bassoude I

PROVIDER: S-EPMC3648271 | BioStudies | 2013-01-01

REPOSITORIES: biostudies

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1-(4-Meth-oxy-phen-yl)-2-[4-(tri-fluoro-meth-yl)phen-yl]-1H-phenanthro[9,10-d]imidazole.

Project description:In the title compound, C29H19F3N2O, a phenanthroline-fused imidazole tetra-cyclic system, the fused benzene rings deviate slightly from the central ring and make dihedral angles with this ring of 3.47?(8) and 3.05?(8)°. The tri-fluoro-methyl-phenyl ring is roughly coplanar with the phenanthroline-fused imidazole tetra-cyclic system [dihedral angle = 11.02?(6)°], while the meth-oxy-phenyl ring is almost perpendicular [dihedral angle = 87.65?(6)°]. There are intra-molecular C-H ?? inter-actions involving the meth-oxy-phenyl ring and the central phenanthroline ring, as well as an inter-molecular C-H?? inter-action involving the phenanthroline ring. In addition, there is an inter-molecular ?-? inter-action involving the central phenanthroline ring and the tri-fluoro-methyl-phenyl ring [centroid-centroid distance = 3.685?(2)?Å], as well as C-H?N inter-actions linking the mol-ecules into dimers.

2013-01-01 | S-EPMC3793785 | BioStudies

3,3-Dimethyl-9-phenyl-3,4-dihydro-acridin-1(2H)-one.

Project description:In the mol-ecule of the title compound, C(21)H(19)NO, the terminal saturated six-membered ring of the dihydro-acridine unit adopts an envelope conformation, while the other two fused rings are nearly coplanar, with a dihedral angle of 2.61?(3)°. The coplanar ring system is oriented with respect to the phenyl ring at a dihedral angle of 74.58?(3)°. In the crystal structure, there is a C-H?? contact between the central ring of the dihydro-acridine system and the phenyl ring and a ?-? contact between the two central rings [centroid-centroid distance = 3.809?(1)?Å].

2008-01-01 | S-EPMC2962177 | BioStudies

Crystal structure of 2-amino-3-cyano-4-(4-meth-oxy-phen-yl)-4H-1-benzo-thieno[3,2-b]pyran.

Project description:The three fused five- and six-membered rings in the title compound, C19H14N2O2S, are virtually coplanar, with the maximum deviation from the mean plane being 0.060?(1)?Å. This benzothieno[3,2-b]pyran ring system is nearly perpendic-ular to the plane of the 4-meth-oxy-phenyl ring, forming a dihedral angle of 83.65?(5)°. In the crystal, mol-ecules are linked by pairs of N-H?N hydrogen bonds into inversion dimers. The dimeric units are further connected by an N-H?O hydrogen bond into a tape running along the b axis. The tapes are linked together by C-H?N and ?-? inter-actions [centroid-centroid distance = 3.7743?(8)?Å], forming a three-dimensional network.

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Project description:The fused pyrazole and pyrimidine rings in the title compound, C22H19BrN4O, are almost coplanar, their planes being inclined to one another by 2.08?(13)°. The dihedral angles formed by the mean plane of the fused ring system and the phenyl and benzene rings are 16.21?(4) and 82.84?(4)°, respectively. An intra-molecular N-H?N hydrogen bond is observed. In the crystal, mol-ecules form inversion dimers via pairs of C-H?O hydrogen bonds. ?-? inter-actions, with centroid-centroid distances of 3.4916?(9)?Å, connect the dimers into a three-dimensional network.

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Project description:In the title compound, C(24)H(22)N(2)O(4)S, the central pyrimidine ring is significantly puckered, assuming a conformation inter-mediate between a boat and a screw boat. The nearly planar thia-zole ring (r.m.s. deviation = 0.0258?Å) is fused with the pyriamidine ring, making a dihedral angle of 9.83?(7)°. The carboxyl group is in an extended conformation with an anti-periplanar orientation with respect to the dihydropyrimidine ring. The benzene ring linked at the chiral C atom is perpendicular to the pyrimidine ring [dihedral angle = 85.21?(8)°] whereas the phenyl ring is nearly coplanar, making a dihedral angle of 13.20?(8)°. An intra-molecular C-H?S hydrogen bond is observed. The crystal packing is influenced by weak inter-molecular C-H?? inter-actions and ?-? stacking between the thia-zole and phenyl rings [centroid-centroid distance = 3.9656?(10)?Å], which stack the mol-ecules along the c axis.

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Project description:The fused imidazole and pyridine rings in the title compound, C13H10BrN3O, are linked to a benzyl group. The fused ring system is essentially planar, the largest deviation from the mean plane being 0.006?(2)?Å. The phenyl ring is not coplanar with the fused ring system, as indicated by the dihedral angle of 67.04?(12)°. In the crystal, mol-ecules are linked by pairs of N-H?O hydrogen bonds, forming inversion dimers.

2013-01-01 | S-EPMC3685101 | BioStudies

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Project description:In the title compound, C(19)H(16)F(3)N(3), the dihedral angle between the naphthalene and quinoline ring systems is 14.58?(8)°. The hydrazone C-N-N=C-C chain is in an extended conformation and its mean plane is nearly coplanar with the quinoline plane [dihedral angle = 3.45?(9)°]. The bond angles within the phenyl ring show the almost additive influence of the two para substituents. In the crystal, weak ?-? [centroid-centroid distances = 3.779?(2) and 3.718?(1)?Å] and C-H?F directional inter-actions join the mol-ecules into centrosymmetric dimers, which are further connected into infinite zigzag chains propagating along a.

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Project description:In the title compound, C22H14ClN3O2, the indole unit is essentially coplanar, with a maximum deviation of 0.035?Å for the C atom bearing the methyl group. The central pyridine ring is inclined to the indole ring system by 43.7?(1)°. The dihedral angle between the phenyl ring and the indole ring system is 15.7?(2)°, while that between the phenyl ring and the central pyridine ring is 46.3?(1)°. The mol-ecular structure is stabilized by an intra-molecular O-H?O hydrogen bonding, forming an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of N-H?N hydrogen bonds, forming inversion dimers with an R 2 (2)(16) ring motif. The crystal structure also features C-H?? and ?-? inter-actions [centroid-centroid separation = 3.688?(1)?Å].

1000-01-01 | S-EPMC4645016 | BioStudies

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Project description:The title compound, C16H16N4O7, is close to being planar, with a dihedral angle of 3.15?(11)° between the benzene rings. The meth-oxy groups at the ortho- and para-positions of the 2,4,5-tri-meth-oxy-phenyl group are almost coplanar with the ring [deviations of the C atoms = 0.017?(2) and -0.025?(2)?Å, respectively], whereas the meta-meth-oxy group deviates slightly [C-atom displacement = 0.162?(2)?Å]. Both the ortho- and para-nitro groups are close to being coplanar with their attached ring [dihedral angles = 7.81?(12) and 8.56?(11)°, respectively]. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds involving the same H atom as the intra-molecular bond generate R 2 (2)(12) loops. The dimers are linked by weak C-H?O inter-actions into sheets parallel to the (10-4) plane and the sheets are stacked by ?-? inter-actions, with a centroid-centroid distance of 3.5974?(14)?Å.

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Project description:In the title compound, C(22)H(17)NO(5)S(2), the dithiole and oxindole rings are almost coplanar [dihedral angle = 2.71?(8)°] and the phenyl ring makes a dihedral angle of 73.65?(5)° with the oxindole ring. Inter-molecular ?-? contacts between adjacent oxindole and dithiole rings [centroid-centroid distance = 3.7273?(11)?Å] stabilize the crystal packing.

1000-01-01 | S-EPMC3051557 | BioStudies

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