Refine
Year of publication
- 2009 (14)
Document Type
- Article (14)
Language
- English (14)
Has Fulltext
- yes (14)
Is part of the Bibliography
- no (14)
Institute
- Biochemie und Chemie (14)
The structure of the title compound, C14H9Cl3N2OS, is composed of discrete molecules with bond lengths and angles quite typical for thiourea compounds of this class. The plane containing the thiocarbonyl and carbonyl groups subtends dihedral angles of 48.19 (3) and 87.51 (3)° with the planes formed by the 3-chloro and 2,6-dichlorophenyl rings, respectively; the dihedral angle between the two benzene ring planes is 45.32 (3)°. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation and the molecules form intermolecular N-H...S and N-H...O hydrogen bonds, generating a sheet along the alpha axis. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.037; wR factor = 0.094; data-to-parameter ratio = 25.5.
In the title compound, C15H17ClN2O4S, the atoms in the hydantoin ring are coplanar (r.m.s. deviation = 0.006 Å). The crystal structure is stabilized by intermolecular N-H...O hydrogen bonds which link the molecules into centrosymmetric dimers. The dihedral angle subtended by the 4-chlorophenyl group with the plane passing through the hydantoin unit is 82.98 (4)°. The cyclohexyl ring adopts an ideal chair conformation. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.030; wR factor = 0.081; data-to-parameter ratio = 15.0.
The crystal structure of the title compound, C15H17BrN2O4S, is stabilized by intermolecular N-H...O hydrogen bonds which link the molecules into centrosymmetric dimers. The dihedral angle subtended by the 4-bromophenyl group with the mean plane passing through the hydantoin unit is 83.29 (5)°. The cyclohexyl group adopts an ideal chair conformation with the methyl group in an equatorial position. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.003 Å; R factor = 0.030; wR factor = 0.070; data-to-parameter ratio = 16.8.
The title compound, C14H9Cl3N2OS, has bond lengths and angles which are quite typical for thiourea compounds of this class. The molecule exists in the solid state in its thione form with typical thiourea C=S and C=O bond lengths, as well as shortened C-N bonds. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation. Intermolecular N-H...S hydrogen bonds link the molecules to form centrosymmetric dimers. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A° ; R factor = 0.029; wR factor = 0.078; data-to-parameter ratio = 17.2.
The title molecule, C14H9ClN2OS, exists in the solid state in its amide form with a typical C=O bond length, as well as shortened C-N bonds. The plane containing the HNCO atoms subtends dihedral angles of 12.3 (4) and 8.1 (3)° with the planes of the phenyl ring and benzothiazole group, respectively, whereas the dihedral angle between the planes of the phenyl ring and the benzothiazole group is 5.96 (6)°. In the crystal, molecules form intermolecular N-H...N hydrogen bonds, generating independent scissor-like R22(8) dimers. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.028; wR factor = 0.079; data-to-parameter ratio = 13.3.
The two aromatic rings in the title compound, C15H12Cl2N2O2S, enclose a dihedral angle of 37.49 (6)°. The molecule exists in the solid state in its thione form with typical thiourea C-S and C-O bonds lengths, as well as shortened C-N bonds. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation. In the crystal, molecules are connected by N-H...O and N-H...S hydrogen bonds, forming chains running along the alpha axis. Key indicators: single-crystal X-ray study; T = 173 K; mean σ (C–C) = 0.002 Å; disorder in main residue; R factor = 0.035; wR factor = 0.087; data-to-parameter ratio = 18.9.
The asymmetric unit of the title compound, C14H8Cl4N2OS·0.5H2O, contains two independent molecules with different conformations with respect to the aromatic ring planes, and one water molecule. The bond lengths and angles are typical of thiourea compounds of this class. The molecule exists in the solid state in its thione form with typical thiourea C-S and C-O bonds lengths, as well as shortened C-N bonds. The dihedral angles between the two aromatic planes are 66.93 (8) and 60.44 (9)° in the two independent molecules. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation and the crystal packing is characterized by N-H...O, O-H...S and O-H...Cl hydrogen bonds. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.045; wR factor = 0.125; data-to-parameter ratio = 16.8.
The crystal structure of the title compound, C14H8Cl4N2OS, is composed of discrete molecules with bond lengths and angles quite typical for thiourea compounds of this class. The plane containing the central SONNCC atom set subtends a dihedral angle of 31.47 (3)° with the benzene ring. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation and the molecules form centrosymmetric dimers via intermolecular N-H...S hydrogen bonds. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.032; wR factor = 0.087; data-to-parameter ratio = 17.9.
The title compound, C14H6Cl6N2OS·0.5CHCl3, crystallizes with four 1-(2,6-dichlorobenzoyl)-3- (2,3,5,6-tetrachlorophenyl)thiourea molecules and two trichloromethane molecules in the asymmetric unit. The thiourea molecules exist in the solid state in their thione forms with typical thiourea C-S and C-O bonds lengths, as well as shortened C-N bonds. The -NH-C(=S)-NH-C(=O)- plane is almost perpendicular to the benzene ring in each thiourea molecule. Intramolecular N-H...O hydrogen bonds stabilize the molecular conformation and intermolecular N-H...S hydrogen bonds stabilize the packing arrangement. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.051; wR factor = 0.147; data-to-parameter ratio = 23.2.
The title molecule, C16H15ClN2OS, exists in the solid state in its thione form with typical thiourea C-S and C-O bonds lengths, as well as shortened C-N bonds. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation and intermolecular N-H...S hydrogen bonds link the molecules into centrosymmetric dimers. The dihedral angle between the aromatic rings is 50.18 (5)°. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.032; wR factor = 0.085; data-to-parameter ratio = 15.3.
In the title molecule, C13H16ClNO, the mean plane of the atoms in the -CONH- group forms a dihedral angle of 42.0 (4)° with the benzene ring plane. In the crystal structure, molecules are linked by intermolecular N-H...O hydrogen bonds, generating C(4) chains along [100]. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.030; wR factor = 0.069; data-to-parameter ratio = 18.2.
The title compound, C20H22O2, crystallizes with two independent molecules in the asymmetric unit. In each molecule, all the non-H atoms lie in a common plane (r.m.s. deviations of 0.098 and 0.079 Å). There is a [pi]-[pi] stacking interaction in the crystal structure. The central aromatic rings of the two molecules, which are stacked head-to-tail one above the other, are separated by centroid-to-centroid distances of 3.872 (13) and 3.999 (10) Å. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.003 A° ; R factor = 0.044; wR factor = 0.101; data-to-parameter ratio = 14.6.
The title compound, C14H20O3, is a synthetic analogue with a long aliphatic side chain of the important food additive and flavoring agent, vanillin. There are two independent molecules in the asymmetric unit, each having an essentially planar conformation (r.m.s. deviations of 0.023 and 0.051Å for all non-H atoms of the two molecules in the asymmetric unit). Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A°; R factor = 0.049; wR factor = 0.144; data-to-parameter ratio = 15.9.
Adamantane-1-thioamide
(2009)
The title compound, C11H17NS, is an important intermediate for the synthesis of biologically active adamantlythiazolo-oxadiazoles. The adamantyl residue is disordered about a twofold rotation axis over two sites with site-occupation factors of 0.817 (3) and 0.183 (3). The crystal structure is stabilized by intermolecular N-H...S hydrogen-bonding interactions. Key indicators: single-crystal X-ray study; T = 173 K; mean &963;(C–C) = 0.002 Å; disorder in main residue; R factor = 0.038; wR factor = 0.103; data-to-parameter ratio = 12.3.