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(4-Methyl-phen-yl)[3-(5-nitro-2-fur-yl)-1-phenyl-1H-pyrazol-4-yl]methanone.

ABSTRACT: In the title pyrazole compound, C(21)H(15)N(3)O(4), an intra-molecular C-H?O hydrogen bond generates an S(7) ring motif. The essentially planar furan and pyrazole rings [maximum atomic deviations of 0.011?(2) and 0.006?(2)?Å, respectively] make a dihedral angle of 9.21?(11)°. The nitro group is approximately coplanar with the attached furan ring, as indicated by the dihedral angle of 4.5?(2)°. In the crystal structure, inter-molecular C-H?O inter-actions form bifurcated hydrogen bonds, generating R(1) (2)(7) ring motifs. These hydrogen bonds link the mol-ecules into infinite chains along the a axis. The crystal structure is further stabilized by weak inter-molecular ?-? inter-actions [centroid-centroid distance = 3.4118?(10)?Å].

SUBMITTER: Goh JH

PROVIDER: S-EPMC2972143 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature

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(4-Methyl-phen-yl)[3-(5-nitro-2-fur-yl)-1-phenyl-1H-pyrazol-4-yl]methanone.

Goh Jia Hao JH Fun Hoong-Kun HK Nithinchandra Kalluraya B B

Acta crystallographica. Section E, Structure reports online 20091114 Pt 12

In the title pyrazole compound, C(21)H(15)N(3)O(4), an intra-molecular C-H⋯O hydrogen bond generates an S(7) ring motif. The essentially planar furan and pyrazole rings [maximum atomic deviations of 0.011 (2) and 0.006 (2) Å, respectively] make a dihedral angle of 9.21 (11)°. The nitro group is approximately coplanar with the attached furan ring, as indicated by the dihedral angle of 4.5 (2)°. In the crystal structure, inter-molecular C-H⋯O inter-actions form bifurcated hydrogen bonds, generatin ...[more]

PMID: 21578818

Similar Datasets

[3-(5-Nitro-2-fur-yl)-1-phenyl-1H-pyrazol-4-yl](phen-yl)methanone.

Project description:In the title pyrazole compound, C(20)H(13)N(3)O(4), an intra-molecular C-H?O hydrogen bond generates a seven-membered ring, producing an S(7) ring motif. The essentially planar furan and pyrazole rings [maximum deviations of 0.002?(1) and 0.007?(1)?Å, respectively] are coplanar with each other, forming a dihedral angle of 3.06?(10)°. The pyrazole ring forms dihedral angles of 8.51?(9) and 56.81?(9)° with the two benzene rings. The nitro group is coplanar with the attached furan ring, as indicated by the dihedral angle of 2.5?(3)°. In the crystal packing, inter-molecular C-H?O hydrogen bonds link adjacent mol-ecules into two-mol-ecule-wide chains along the a axis. The crystal packing is further stabilized by weak inter-molecular C-H?? and ?-? inter-actions [centroid-centroid distance = 3.4441?(10)?Å].

| S-EPMC2979013 | biostudies-literature

(4-Methyl-phen-yl)[1-(4-methyl-phen-yl)-3-(5-nitro-2-fur-yl)-1H-pyrazol-4-yl]methanone.

Project description:In the title pyrazole compound, C(22)H(17)N(3)O(4), an intra-molecular C-H?O contact generates a seven-membered ring, producing an S(7) ring motif. The furan and pyrazole rings are essentially planar [maximum deviations = 0.004?(1) and 0.004?(2)?Å, respectively] and are almost coplanar, making a dihedral angle of 3.75?(10)°. One of the methyl-phenyl groups is inclined to the pyrazole ring, as indicated by the dihedral angle of 48.41?(9)°. In the crystal structure, mol-ecules are linked into chains along [10] by C-H?O contacts. The crystal structure is further stabilized by ?-? inter-actions [centroid-centroid distance = 3.4437?(10)?Å].

| S-EPMC2972131 | biostudies-literature

(4-Chloro-phen-yl)[1-(4-methoxy-phen-yl)-3-(5-nitro-2-fur-yl)-1H-pyrazol-4-yl]methanone.

Project description:In the title compound, C(21)H(14)ClN(3)O(5), an intra-molecular C-H?O hydrogen bond generates an S(7) ring motif and the furan and pyrazole rings are almost coplanar, making a dihedral angle of 1.98?(5)°. The pyrazole ring is inclined at dihedral angles of 47.59?(4) and 7.27?(4)° to the chloro-phenyl and methoxy-phenyl groups, respectively. The nitro group is almost coplanar to its attached furan ring [dihedral angle = 2.03?(12)°]. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. The crystal structure also features short inter-molecular O?N [2.8546?(12)?Å] and Cl?O [3.0844?(9)?Å] contacts as well as aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.4367?(6)?Å].

| S-EPMC2979246 | biostudies-literature

1-(4-Methyl-phen-yl)-3-phenyl-1H-pyrazol-5-yl 4-nitro-benzene-sulfonate.

Project description:In the title mol-ecule, C(22)H(17)N(3)O(5)S, the pyrazole ring is planar (r.m.s. deviation = 0.018?Å) and forms dihedral angles of 21.45?(10) and 6.96?(10)° with the N- and C-bound benzene rings, respectively. Supra-molecular layers in the bc plane are formed in the crystal via C-H?O and ?-? inter-actions involving the sulfonamide benzene ring inter-acting with the N- and C-bound benzene rings [centroid-centroid distances = 3.790?(2) and 3.730?(2)?Å, respectively]. The crystal studied was found to be a merohedral twin (twin law 1 0 0.678, 0 -1 0, 0 0 -1), the fractional contribution of the minor component being approximately 36%.

| S-EPMC3344041 | biostudies-literature

Phen-yl(3-methyl-1-phenyl-sulfonyl-1H-indol-2-yl)methanone.

Project description:In the title compound, C(22)H(17)NO(3)S, the N atom of the indole ring system deviates by 0.031?(3)?Å from a least-squares plane fitted through all nine non-H ring atoms. The geometry around the S atom can be described as distorted tetra-hedral. As a result of the electron-withdrawing character of the phenyl-sulfonyl groups, the N-Csp(2) bond lengths are longer than the typical mean value for N atoms with a planar configuration.

| S-EPMC3089169 | biostudies-literature

2-{5-[2-(4-Nitro-phen-oxy)phen-yl]-1-phenyl-1H-pyrazol-3-yl}phenol.

Project description:In the title compound, C(27)H(19)N(3)O(4), the phenol and pyrazole rings are almost coplanar [dihedral angle = 0.95?(12)°] due to an intra-molecular O-H?N hydrogen bond, whereas the phenyl ring is tilted by 40.81?(7)° with respect to the plane of the pyrazole ring. The aromatic ring with a nitro-phen-oxy substituent makes a dihedral angle of 54.10?(7)° with the pyrazole ring.

| S-EPMC2984047 | biostudies-literature

Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(4-nitro-phen-yl)meth-yl]amino}-3-phenyl-propano-ate.

Project description:The mol-ecule of the title compound, C(27)H(24)N(4)O(5), exists in the keto-enamine tautomeric form, stabilized by an intra-molecular N-H?O hydrogen bond. An intra-molecular C-H?·O hydrogen bond also occurs. In the crystal, C-H?O hydrogen bonds link the mol-ecules into chains.

| S-EPMC3344020 | biostudies-literature

5-(2-Fur-yl)-3-methyl-1-(3-nitro-phen-yl)-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(14)H(13)N(3)O(3), the pyrazoline ring assumes an envelope conformation with the furanyl-bearing C atom at the flap position. The dihedral angle between the furan and nitrobenzene rings is 84.40 (9)°. Weak inter-molecular C-H⋯O hydrogen bonding is present in the crystal structure.

| S-EPMC2970096 | biostudies-literature

Crystal structure of (2-methyl-1-phenyl-sulfon-yl-1H-indol-3-yl)(phen-yl)methanone.

Project description:In the title compound, C22H17NO3S, the sulfonyl-bound phenyl ring is almost orthogonal to the indole ring system, making a dihedral angle of 84.89?(7)°. The carbonyl-bound phenyl ring forms a dihedral angle of 57.32?(5)° with the indole ring system. The two phenyl rings are inclined at 52.68?(7)°. The S atom has a distorted tetra-hedral configuration. In the crystal, weak C-H?O inter-actions link the mol-ecules, forming a helical chain along the b-axis direction.

| S-EPMC4384539 | biostudies-literature

Phen-yl(1-phenyl-sulfonyl-1H-indol-2-yl)methanone.

Project description:The asymmetric unit of the title compound, C(21)H(15)NO(3)S, contains two crystallographically independent mol-ecules. As a result of the electron-withdrawing character of the phenyl-sulfonyl groups, the N-Csp(2) bond lengths are slightly longer than the anti-cipated value of approximately 1.35 Å for N atoms with planar configurations. Both unique S atoms have a distorted tetra-hedral configuration. In each mol-ecule, the indole ring system is essentially planar (r.m.s. deviations for all non-H atoms of 0.020 and 0.023 Å). In one mol-ecule, the indole ring system makes dihedral angles of 65.7 (8) and 73.4 (8)°, respectively, with the benzene and phenyl rings [62.2 (7) and 72.1 (7)°, respectively, in the other mol-ecule].

| S-EPMC3099964 | biostudies-literature

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