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Ethyl 4-(3-chloro-phen-yl)-3,6-dihydr-oxy-6-methyl-2-(2-pyrid-yl)-4,5,6,7-tetra-hydro-indazole-5-carboxyl-ate.

ABSTRACT: In the title compound, C(22)H(22)ClN(3)O(4), the cyclo-hexane ring adopts a twisted half-chair conformation. The mol-ecule is stabilized by an intra-molecular O-H⋯N inter-action, generating an S(6) motif. The crystal packing is stabilized by inter-molecular O-H⋯N and C-H⋯O inter-actions.

SUBMITTER: Amirthaganesan S

PROVIDER: S-EPMC2983935 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl 3,6-dihy-droxy-6-methyl-4-phenyl-4,5,6,7-tetra-hydro-1H-indazole-5-carboxyl-ate monohydrate.

Project description:In the title compound, C(17)H(20)N(2)O(4)·H(2)O, the cyclo-hexene ring adopts a half-chair conformation while the indazole ring is essentially planar [maximum deviation = 0.0192 (12) Å]. In the crystal, pairs of inter-molecular O-H⋯N hydrogen bonds link the mol-ecules into dimers lying about inversion centers and intra-molecular O-H⋯O hydrogen bonds result in six-membered rings. The dimers are further connected by N-H⋯O and O-H⋯O hydrogen bonds.

| S-EPMC3051703 | biostudies-literature

Ethyl 2-benzamido-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate.

Project description:The mol-ecule of the title compound, C(18)H(19)NO(3)S, adopts an approximately planar conformation: the thio-phene and phenyl rings form a dihedral angle of 8.13 (11)° while the ethyl ester group (r.m.s. deviation = 0.0217 Å) is inclined at 1.25 (14) and 8.61 (13)°, respectively, to the thio-phene and phenyl rings. An intra-molecular N-H⋯O hydrogen bond with an S(6) ring motif occurs as well as an intra-molecular S⋯O hypervalent inter-action [S⋯O = 2.7369 (18) Å]. The cyclo-hexene ring adopts a half-chair conformation and is disordered over two positions with site occupation factors of 0.641 (6) and 0.359 (6). In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(10) loops.

| S-EPMC2983258 | biostudies-literature

Ethyl 2-acet-amido-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate.

Project description:In the title compound, C(13)H(17)NO(3)S, the dihedral angles between the thio-phene ring and the ethyl ester and acetamide groups are 5.21?(13) and 10.06?(16)°, respectively. The cyclo-hezene ring adopts a half-chair conformation. An S(6) ring is formed due to an intra-molecular N-H?O hydrogen bond. In the crystal, mol-ecules are linked by C-H?O inter-actions between the tetra-hydro-1-benzothio-phene unit and the ethyl ester group, forming C(7) chains propagating along the b-axis direction.

| S-EPMC3393310 | biostudies-literature

Ethyl 2-(pyridine-4-carboxamido)-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate.

Project description:In the title compound, C(17)H(18)N(2)O(3)S, the dihedral angles between the thio-phene ring and the ethyl ester group and the pyridine-4-carboxamide unit are 7.1?(2) and 9.47?(11)°, respectively. An intra-molecular N-H?O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds between the tetra-hydro-1-benzothio-phene and the pyridine-4-carboxamide residues generate R(2) (2)(16) loops. There exists positional disorder in three methelene groups of the cyclo-hexane ring and the terminal C atom of the ethyl ester side chain in a 0.691?(14):0.309?(14) occupancy ratio.

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Ethyl 2-amino-6-benzyl-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridine-3-carboxyl-ate.

Project description:In the title compound, C(17)H(20)N(2)O(2)S, the tetra-hydro-pyridine ring adopts an envelope conformation with the N atom at the flap position; the phenyl ring makes a dihedral angle of 81.06?(10)° with the thio-phene ring. The amino group links with the carbonyl O atom via intra-molecular N-H?O hydrogen bonding, forming a six-membered ring. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into infinite chains running along the b axis.

| S-EPMC3050265 | biostudies-literature

rac-5-Acetyl-6-hy-droxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetra-hydro-2H-indazole.

Project description:The title compound, C(17)H(20)N(2)O(2), is chiral but crystallizes in a centrosymmetric space group as a racemate, the relative configuration at the stereogenic centres being 2S*,3R*,4S*. The cyclo-hexane ring adopts a half-chair conformation while the pyrazole ring has an envelope conformation. The crystal packing displays inter-molecular O-H?N and N-H?O hydrogen bonding.

| S-EPMC3089358 | biostudies-literature

Ethyl 2-[(2-hy-droxy-benzyl-idene)amino]-6-methyl-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridine-3-carboxyl-ate.

Project description:The title compound, C18H20N2O3S, exists as the phenol-imine form in the crystal and there are bifurcated intra-molecular O-H⋯(N/O) hydrogen bonds present. The conformation about the C=N bond is anti (1E); the C=N imine bond length is 1.287 (4) Å and the C=N-C angle is 122.5 (3)°. In the tetrahydrothienopyridine moiety, the six-membered ring has a flattened-boat conformation. In the crystal, mol-ecules are stacked nearly parallel to (110) and a weak C-H⋯π inter-action is observed. The carbonyl O atom is disordered over two positions and was refined with a fixed occupancy ratio of 0.7:0.3.

| S-EPMC3770388 | biostudies-literature

Ethyl 7-chloro-methyl-5-(2-chloro-phen-yl)-7-hydr-oxy-2-methyl-sulfanyl-4,5,6,7-tetra-hydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C(16)H(18)Cl(2)N(4)O(3)S, the five-membered ring is almost planar [maximum deviation = 0.011?(3)?Å] and the six-membered ring adopts an envelope conformation. In the crystal structure, N-H?N, O-H?N and C-H?O inter-actions link mol-ecules into a three-dimensional network.

| S-EPMC2971018 | biostudies-literature

Ethyl 2-(3,3-dibutyl-thio-ureido)-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(20)H(32)N(2)O(2)S(2), the cyclo-hexene ring is disordered over two half-boat conformations with occupancy factors of 0.71:0.29. One n-butyl chain is also disordered over two positions with occupancy factors of 0.83:0.17. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond.

| S-EPMC2971811 | biostudies-other

Ethyl 4-oxo-1,4-di-hydro-pyridine-3-carboxyl-ate.

Project description:The title compound, C8H9NO3, likely generated through hydrolysis and esterification of 3'-carb-oxy-3-methyl-(1,4'-bipyridin)-1-ium chloride by ethanol, which contained water, has a nearly planar conformation. The crystal structure is sustained by one-dimensional chains along the a-axis direction based on bifurcated N-H⋯(O,O) hydrogen bonds between the NH group of the 4-oxo-1,4-di-hydro-pyridine ring and the two carbonyl O atoms.

| S-EPMC9462353 | biostudies-literature

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