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Crystal structure of (4Z)-4-[(2E)-3-(4-chloro-phen-yl)-1-hy-droxy-prop-2-en-1-yl-idene]-5-methyl-2-phenyl-1H-pyrazol-5(4H)-one.

ABSTRACT: In the the asymmetric unit of the title compound, C19H15ClN2O2, there are two symmetry-independent mol-ecules, which adopt similar conformations. The largest difference is observed in the dihedral angles between the phenyl and the pyrazole fragments [17.00?(12) and 23.42?(10)°]. A strong intra-molecular O-H?O hydrogen bond with the S (6) motif is observed in both mol-ecules. Pairs of ?-? stacking inter-actions between the phenyl groups [centroid-centroid distances = 3.6627?(13) and 3.7156?(14)?Å] assemble the mol-ecules into two types of centrosymmetric dimers. Weak C-H?O inter-actions connect mol-ecules into chains along the b axis.

SUBMITTER: Shahid M

PROVIDER: S-EPMC4459345 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

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Crystal structure of (4Z)-4-[(2E)-3-(2-chloro-phen-yl)-1-hy-droxy-prop-2-en-1-yl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C19H15ClN2O2, the pyrazole ring is almost planar (r.m.s. deviation = 0.002 Å) and subtends dihedral angles of 5.31 (16) and 1.86 (16)° with the phenyl and chloro-benzene rings, respectively. An intra-molecular O-H⋯O hydrogen bond closes an S(6) ring and a short C-H⋯O contact is also observed. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions to generate (001) sheets. Weak aromatic π-π inter-actions between the chloro-benzene and pyrazole rings, with a centroid-centroid distance of 3.7956 (17) Å are also observed.

| S-EPMC4459312 | biostudies-literature

(4Z)-4-[(2E)-1-Hy-droxy-3-(3-nitro-phen-yl)prop-2-en-1-yl-idene]-3-methyl-1-(4-methyl-phen-yl)-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(20)H(17)N(3)O(4), the dihedral angles between the heterocyclic ring and the toluene and nitro-benzene rings are 4.21?(15) and 11.43?(14)°, respectively. The whole mol-ecule is close to planar (r.m.s. deviation for the 27 non-H atoms = 0.171?Å). Two S(6) rings are formed due to intra-molecular C-H?O and O-H?O hydrogen bonds. In the crystal, inversion dimers linked by pairs of C-H?O bonds generate R(2) (2)(10) loops and further C-H?O bonds link the dimers along the b-axis direction. There exist ?-? inter-actions between the heterocyclic rings at a centroid-centroid distance of 3.7126?(10)?Å and between the centroids of the benzene rings at a distance of 3.8710?(16)?Å.

| S-EPMC3393312 | biostudies-other

Crystal structure of (4Z)-4-[(2E)-1-hydroxy-3-(naphthalen-2-yl)prop-2-en-1-yl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C23H18N2O2, the pyrazole ring subtends dihedral angles of 2.01 (13) and 1.55 (10)° with the pendant benzene ring and the naphthalene ring system, respectively. The mol-ecule is almost planar (r.m.s. deviation for the 27 non-H atoms = 0.025 Å) and intra-molecular O-H⋯O and C-H⋯O hydrogen bonds both close S(6) loops. In the crystal, very weak aromatic π-π stacking inter-actions between the benzene and the pyrazole rings, with centroid-centroid distances of 3.8913 (14) and 3.9285 (15) Å, are observed.

| S-EPMC4459333 | biostudies-literature

(4Z)-4-[(2E)-1-Hydr-oxy-3-(4-methoxy-phen-yl)prop-2-en-ylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(20)H(18)N(2)O(4), is a chalcone derivative of pyrazole. The pyrazole ring is inclined at a dihedral angle of 19.29 (12)° to the methoxy-phenyl ring mean plane, and by 1.19 (13)° to the phenyl ring. The mol-ecular structure is stabilized by an intra-molecular O-H⋯O hydrogen bond, making an almost planar (r.m.s. deviation = 0.0243 Å) six membered ring.

| S-EPMC2972098 | biostudies-literature

(2E)-1-(3,4-Dichloro-phen-yl)-3-(2-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(10)Cl(2)O(2), the dihedral angle between the mean planes of the two benzene rings is 7.7?(6)°. The crystal packing is influenced by O-H?O hydrogen bonds, which form chains along [010]. Weak ?-? stacking inter-actions [centroid-centroid distance = 3.6697?(13)?Å] are observed, which may contribute to the crystal packing stability.

| S-EPMC3275046 | biostudies-literature

(2E)-3-(4-Chloro-phen-yl)-1-(4-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(11)ClO(2), the dihedral angle between the mean planes of the chloro-benzene and hy-droxy-benzene rings is 6.5 (6)°. The mean plane of the prop-2-en-1-one group makes an angle of 18.0 (1)° with the hy-droxy-phenyl ring and 11.5 (1)° with the chloro-phenyl ring. The crystal packing is stabilized by inter-molecular O-H⋯O hydrogen bonds, weak C-H⋯O, C-H⋯π and π-π stacking inter-actions [centroid-centroid distances = 3.7771 (7) and 3.6917 (7) Å].

| S-EPMC3099984 | biostudies-literature

Crystal structure of (2E)-3-(3-eth-oxy-4-hy-droxy-phen-yl)-1-(4-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C17H16O4, the dihedral angle between the benzene rings is 21.22?(1)° and the mean plane of the prop-2-en-1-one group makes dihedral angles of 10.60?(1) and 11.28?(1)°, respectively, with those of the hy-droxy-phenyl and eth-oxy-phenyl rings. The eth-oxy substituent forms a dihedral angle of 88.79?(2)° with the the prop-2-en-1-one group, which is found to be slightly twisted. In the crystal, phenolic O-H?O hydrogen bonds to the carbonyl O atom form a two-dimensional supra-molecular network structure lying parallel to (010).

| S-EPMC4257333 | biostudies-literature

(2E)-3-[3-(Benz-yloxy)phen-yl]-1-(2-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(22)H(18)O(3), an intra-molecular O-H?O hydrogen bond stabilizes the mol-ecular structure, forming an S(6) ring motif. The central benzene ring forms a dihedral angle of 64.74?(5)° with the phenyl ring and a dihedral angle of 5.58?(5)° with the terminal benzene ring. In the crystal, mol-ecules are linked into columns along the a axis via inter-molecular C-H?O hydrogen bonds. C-H?? inter-actions involving the centroid of the hy-droxy-substituted benzene ring further stabilize the crystal structure.

| S-EPMC3120523 | biostudies-literature

3-Hy-droxy-2-[(2E)-1-(2-hy-droxy-6-oxocyclo-hex-1-en-1-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-yl]cyclo-hex-2-en-1-one.

Project description:In the title compound, C(22)H(24)O(5), each of the cyclo-hexenone rings adopts a half-chair conformation. The hy-droxy and carbonyl O atoms face each other and are orientated to allow for the formation of the two intra-molecular O-H?O hydrogen bonds which are typical of xanthene derivatives. In the crystal, weak inter-molecular C-H?O hydrogen bonds link mol-ecules into layers parallel to the ab plane.

| S-EPMC3201272 | biostudies-literature

(2E)-1-(2-Hy-droxy-5-methyl-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(17)H(16)O(3), the dihedral angle between the aromatic rings is 4.59?(7)° and an intra-molecular O-H?O hydrogen bond generates an S(6) ring. In the crystal, adjacent mol-ecules are linked by C-H?O hydrogen bonds, leading to the formation of [001] supra-molecular chains. Weak C-H?? inter-actions consolidate the packing.

| S-EPMC3089145 | biostudies-literature

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