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Cholest-5-en-3β-yl 3-(4-eth-oxy-phen-yl)prop-2-enoate.

ABSTRACT: In the asymmetric unit of the title compound, C(38)H(56)O(3), there are two symmetry-independent mol-ecules that differ in the rotation angle along the C-O bond between the 3-(4-eth-oxy-phen-yl)prop-2-enoate and cholest-5-en-3β-yl groups by 169.3 (3)°. In both mol-ecules, steroid ring B adopts a half-chair conformation, rings A and C adopt a chair conformation and ring D exists in an envelope form. The two symmetry-independent mol-ecules pack in the crystal into separate layers parallel to (-102) with their long axis parallel to the [201] direction. Short inter-molecular C-H⋯O and C-H⋯π contacts are observed.

SUBMITTER: Bugenhagen B

PROVIDER: S-EPMC3393328 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

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Cholest-5-en-3β-yl 3-(4-eth-oxy-phen-yl)prop-2-enoate.

Bugenhagen Bernhard B Munk Ariane A Vill Volkmar V Al-Jasem Yosef Y Thiemann Thies T

Acta crystallographica. Section E, Structure reports online 20120613 Pt 7

In the asymmetric unit of the title compound, C(38)H(56)O(3), there are two symmetry-independent mol-ecules that differ in the rotation angle along the C-O bond between the 3-(4-eth-oxy-phen-yl)prop-2-enoate and cholest-5-en-3β-yl groups by 169.3 (3)°. In both mol-ecules, steroid ring B adopts a half-chair conformation, rings A and C adopt a chair conformation and ring D exists in an envelope form. The two symmetry-independent mol-ecules pack in the crystal into separate layers parallel to (-102 ...[more]

PMID: 22807885

Similar Datasets

Crystal structure of cholest-5-en-3β-yl 3-(2,4-dimeth-oxy-3-methyl-phen-yl)prop-2-enoate.

Project description:In the title compound, C39H58O4, the steroid rings A and C adopt a chair conformation, while ring B adopts a half-chair conformation, and ring D has an envelope conformation, with the methyl-substituted C atom as the flap. In the crystal, mol-ecules pack within layers parallel to (100), with their long axis parallel to the [101] direction. Adjacent layers are linked via C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming a three-dimensional framework.

| S-EPMC4384600 | biostudies-literature

Triethyl-ammonium O-3β-cholest-5-en-3-yl (4-meth-oxy-phen-yl)dithio-phospho-nate.

Project description:In the crystal structure of the title compound, C(6)H(16)N(+)·C(34)H(52)O(2)PS(2) (-) or [(CH(3)CH(2))(3)NH](+)·[C(34)H(52)O(2)PS(2)](-), the cation and anion are paired via weak, inter-molecular, bifurcated N-H⋯(S,S) hydrogen bonds. The cholesteryl units form an alternating (herringbone) motif as well as an infinitely stacked layered structure along the b axis. The P-S bond lengths [1.975 (2) and 1.981 (2) Å compared with ca 1.92 Å for a formal P=S double bond and with ca 2.01 Å for a P-S single bond] suggest delocalization of the negative charge between the P-S bonds. A distorted tetra-hedral geometry around the P atom is revealed by non-ideal O-P-C and S-P-S bond angles of 96.7 (2) and 115.52 (11)°, respectively.

| S-EPMC3007563 | biostudies-literature

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

Project description:In the title compound, C(17)H(16)O(3), the carbonyl group is in an s-cis configuration with respect to the olefinic double bond. The dihedral angle between the two benzene rings is 2.85 (3)°. The prop-2-en-1-one bridge makes dihedral angles of 4.77 (4) and 4.15 (4)°, respectively, with the 2-hy-droxy-phenyl and 4-eth-oxy-phenyl rings. The eth-oxy group is coplanar with the attached phenyl ring [C(ar)-O-C-C = 179.72 (5)°]. An intra-molecular O-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal structure, mol-ecules are stacked in an anti-parallel manner to form columns along the b axis. The columnar structure is stabilized by C-H⋯π inter-actions involving the 2-hy-droxy-phenyl ring.

| S-EPMC3007889 | biostudies-literature

(Z)-3-(Anthracen-9-yl)-1-(2-eth-oxy-phen-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title chalcone, C(25)H(20)O(2), consisting of 2-eth-oxy-phenyl and anthracene rings bridged by a prop-2-en-1-one unit, is twisted and exists in the Z configuration with respect to the central C=C bond. The dihedral angle between the benzene and anthracene rings is 78.17 (9)°. The propene unit makes dihedral angles of 44.5 (2) and 81.1 (2)° with the benzene and anthracene rings, respectively. The eth-oxy substituent is almost coplanar with the attached benzene ring [C-O-C-C torsion angle = 178.57 (19)°]. In the crystal, mol-ecules are linked into chains along the a axis by weak C-H⋯O inter-actions. The crystal structure is further stabilized by C-H⋯π inter-actions.

| S-EPMC2983337 | biostudies-literature

(E)-1-(4-Benzhydrylpiperazin-1-yl)-3-(2-eth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(28)H(30)N(2)O(2), the piperazine ring adopts a chair conformation and the C=C bond exhibits an E conformation. The dihedral angle between the terminal phenyl rings is 71.4 (2). In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming [010] chains.

| S-EPMC3238867 | biostudies-literature

(E)-1-{4-[Bis(4-meth-oxy-phen-yl)meth-yl]piperazin-1-yl}-3-(4-eth-oxy-3-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the mol-ecule of the title compound, C(31)H(36)N(2)O(5), the piperazine ring displays a chair conformation. The dihedral angle between the benzene rings of the bis-(4-meth-oxy-phen-yl)methyl group is 83.42 (15)°. In the crystal, centrosymmetric-ally related mol-ecules are linked through pairs of C-H⋯O hydrogen bonds into dimers, generating an R(2) (2)(10) ring motif. The dimers are further connected into chains parallel to [2-10] by C-H⋯O hydrogen bonds involving the meth-oxy groups.

| S-EPMC3344185 | biostudies-literature

Cholest-5-en-3β-yl N-phenyl-carbamate.

Project description:In the title compound, C(34)H(51)NO(2), the dihedral angle between the planes of the phenyl ring and the carbonyl group is 9.30 (2)°. No significant inter-molecular inter-actions are observed in the crystal structure. The C(5)H(11) fragment is disordered over two positions with site occupancies of 0.611 (6) and 0.389 (6).

| S-EPMC2972052 | biostudies-literature

1-[4-(Prop-2-en-1-yl-oxy)benz-yl]-2-[4-(prop-2-en-1-yl-oxy)phen-yl]-1H-benzimidazole.

Project description:In the title compound, C26H24N2O2, the benzimidazole ring system is almost planar [maximum displacement = 0.025 (1) Å] and makes dihedral angles of 80.48 (5) and 41.57 (5)° with the benzene rings, which are inclined to one another by 65.33 (6)°. In the crystal, mol-ecules are linked via C-H⋯π and weak π-π inter-actions [centroid-centroid distance = 3.8070 (7) Å and inter-planar distance = 3.6160 (5) Å].

| S-EPMC3588921 | biostudies-literature

(E)-1-{4-[Bis(4-bromo-phen-yl)meth-yl]piperazin-1-yl}-3-(4-eth-oxy-3-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(29)H(30)Br(2)N(2)O(3), the piperazine ring has a chair conformation and the C=C double bond has an E conformation. The dihedral angle between the bromo-benzene rings is 79.1 (3)°. In the crystal, mol-ecules are linked through C-H⋯O and C-H⋯Br hydrogen bonds.

| S-EPMC3254469 | biostudies-literature

(2E)-3-{4-[(1H-1,3-Benzimidazol-2-yl)meth-oxy]-3-eth-oxy-phen-yl}-1-(4-bromo-phen-yl)prop-2-en-1-one monohydrate.

Project description:In the title compound, C(25)H(21)BrN(2)O(3)·H(2)O, the benzimidazole fragment and the water mol-ecule of crystallization are each disordered over two sets of sites of equal occupancy. The dihedral angles between the least-squares planes of the benzimidazole and the 3-eth-oxy- and 4-bromo-benzene rings are 86.9 (6) and 85.1 (1)°, respectively in one disorder component. The crystal packing is stabilized by inter-molecular O-H⋯O, O-H⋯N and N-H⋯N hydrogen bonds, which link the mol-ecules into chains along the a axis.

| S-EPMC3099940 | biostudies-literature

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