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Crystal structure of ethyl 2-(3-amino-5-oxo-2-tosyl-2,5-di-hydro-1H-pyrazol-1-yl)acetate.

ABSTRACT: In the title compound, C₁₄H₁₇N₃O₅S, the five-membered ring is essentially planar. The substituents at the nitro-gen atoms subtend a C-N-N-S torsion angle of -95.52 (6)°. The amino group forms an intra-molecular hydrogen bond to a sulfonyl oxygen atom; two inter-molecular hydrogen bonds from the amino group, to the other S=O group and to the oxo substituent, form a layer structure parallel to the ab plane. The structure determination confirms that the title compound is N- rather than O-alkyl-ated.

SUBMITTER: Metwally NH

PROVIDER: S-EPMC8183440 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of ethyl 2-(5-amino-1-benzene-sulfonyl-3-oxo-2,3-di-hydro-1H-pyrazol-2-yl)acetate.

Project description:In the title compound, C13H15N3O5S, the two rings face each other in a 'V' form at the S atom, with one N-H?O=S and one C-H?O=S contact from the pyrazolyl substituents to the sulfonyl group. Two classical hydrogen bonds from the amine group, one of the form N-H?O=S and one N-H?O=Coxo, link the mol-ecules to form layers parallel to the bc plane.

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Project description:IN THE TITLE SYDNONE COMPOUND [SYSTEMATIC NAME: 3-(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)-1,2,3-oxadiazol-3-ium-5-olate], C(13)H(12)N(4)O(3), the oxadiazole and pyrazole rings are essentially planar [maximum deviations = 0.006?(1) and 0.019?(1)?Å, respectively] and are inclined at inter-planar angles of 37.84?(4) and 46.60?(4)°, respectively, with respect to the benzene ring. In the crystal, adjacent mol-ecules are inter-connected into a three-dimensional supra-molecular network via inter-molecular C-H?O hydrogen bonds. Weak inter-molecular ?-? aromatic stacking inter-actions [centroid-centroid distance = 3.5251?(5)?Å] further stabilize the crystal packing.

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Ethyl 4-anilino-2-methyl-5-oxo-1-phenyl-2,5-di-hydro-1H-pyrrole-2-carboxyl-ate.

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Crystal structure of ethyl N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)carbamate.

Project description:In the title compound, C14H17N3O3, the dihedral angle between the benzene ring and the five-membered di-hydro-pyrazole ring is 52.26?(9)°. The ethyl ester group is approximately planar (r.m.s. deviation 0.0568?Å) and subtends an angle 67.73?(8)° to the pyrazole ring. In the crystal, molecules are linked by pairs of N-H?O hydrogen bonds, forming inversion dimers with an R 2 (2)(10) ring motif. Weaker C-H?O contacts link these dimers into a three-dimensional network of mol-ecules stacked along the a-axis direction. Offset ?-? stacking inter-actions between the benzene rings [centroid-to-centroid distance = 3.8832?(12)?Å] further stabilize the crystal packing.

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Crystal structure of 2,4-di-amino-6-oxo-3,6-di-hydro-pyrimidin-1-ium p-toluene-sulfonate.

Project description:In the title salt, C4H7N4O(+)·C7H7O3S(-), the 2,6-di-amino-4-oxo-1,3-di-hydro-pyrimidin-1-ium cation inter-acts with the sulfonate group of the p-toluene-sulfonate anion via a pair of N-H?O hydrogen bonds, forming a hetero-synthon R 2 (2)(8) that mimics the role of a carboxyl-ate. The self-assembled cations form a homo-synthon R 2 (1)(6) motif which is further linked with the sulfonate anion via N-H?O hydrogen bonds to generate an R 3 (2)(10) ring motif. The three motifs are fused together and extended as supra-molecular ribbons along the b-axis direction. Adjacent ribbons are further linked via N-H?O hydrogen bonds to form an annulus, with an R 4 (4)(20) ring motif, resulting in a tunnel-like arrangement propagating along [010]. There are slipped parallel ?-? stacking inter-actions [inter-centroid distance = 3.6539?(7)?Å], between the tunnel-like polymer chains, forming slabs parallel to (100).

| S-EPMC4420137 | biostudies-literature

Crystal structure of ethyl 4-[4-(di-methyl-amino)-phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

Project description:In the title racemic compound, ethyl 4-(4-di-methyl-amino-phen-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, the common structural features in this type of compound, such as the flat-boat conformation of the 1,4-di-hydro-pyridine (1,4-DHP) ring, the envelope conformation of the fused cyclo-hexa-none, and the substituted phenyl ring at the pseudo-axial position and orthogonal to the 1,4-DHP ring, are present. In the crystal, mol-ecules are linked via N-H?O and C-H?O hydrogen bonds, forming layers parallel to the (10) plane.

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Crystal structure and Hirshfeld surface analysis of ethyl 2-[5-(3-chloro-benz-yl)-6-oxo-3-phenyl-1,6-di-hydro-pyridazin-1-yl]acetate.

Project description:The title pyridazinone derivative, C21H19ClN2O3, is not planar. The unsubstituted phenyl ring and the pyridazine ring are inclined to each other, making a dihedral angle of 17.41?(13)° whereas the Cl-substituted phenyl ring is nearly orthogonal to the pyridazine ring [88.19?(13)°]. In the crystal, C-H?O hydrogen bonds generate dimers with R 2 2(10) and R 2 2(24) ring motifs which are linked by C-H?O inter-actions, forming chains extending parallel to the c-axis direction. The inter-molecular inter-actions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most significant contributions to the crystal packing are from H?H (44.5%), C?H/H?C (18.5%), H?O/H?O (15.6%), Cl?H/H?Cl (10.6%) and C?C (2.8%) contacts.

| S-EPMC6658951 | biostudies-literature

Crystal structures of (<i>E</i>)-2-amino-4-methyl-sulfanyl-6-oxo-1-(1-phenyl-ethyl-idene-amino)-1,6-di-hydro-pyrimidine-5-carbo-nitrile and (<i>E</i>)-2-amino-4-methyl-sulfanyl-6-oxo-1-[1-(pyridin-2-yl)ethyl-idene-amino]-1,6-di-hydro-pyrimidine-5-carbo-nitrile.

Project description:The title compounds 3a, C14H13N5OS, and 3b, C13H12N6OS, both show an E configuration about the N=C bond and a planar NH2 group. The mol-ecules, which only differ in the presence of a phenyl (in 3a) or pyridyl (in 3b) substituent, are closely similar except for the different orientations of these groups. The amino hydrogen atoms form classical hydrogen bonds; in 3a the acceptors are the oxygen atom and the cyano nitro-gen atom, leading to ribbons of mol-ecules parallel to the b axis, whereas in 3b the acceptors are the oxygen atom and the pyridyl nitro-gen, leading to a layer structure perpendicular to (01).

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