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Oxomemazine hydro-chloride.

ABSTRACT: IN THE TITLE COMPOUND [SYSTEMATIC NAME: 3-(5,5-dioxo-phen-othia-zin-10-yl)-N,N,2-trimethyl-propanaminium chloride], C(18)H(23)N(2)O(2)S(+)·Cl(-), the dihedral angle between the two outer aromatic rings of the phenothia-zine unit is 30.5?(2)°. In the crystal, the components are linked by N-H?Cl and C-H?Cl hydrogen bonds and C-H?? inter-actions.

SUBMITTER: Siddegowda MS

PROVIDER: S-EPMC3212271 | BioStudies | 2011-01-01T00:00:00Z

REPOSITORIES: biostudies

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Fluphenazine dihydro-chloride dimethanol solvate.

Project description:In the title compound {systematic name: 1-(2-hy-droxy-eth-yl)-4-[3-(2-trifluoro-methyl-10H-phenothia-zin-10-yl)prop-yl]piperazine-1,4-diium dichloride dimethanol disolvate}, C(22)H(28)F(3)N(3)OS(2+)·2Cl(-)·2CH(3)OH, the dihedral angle between the planes of the two outer benzene rings of the tricyclic phenothia-zine system is 46.91?(13)°. The piperazine ring adopts a chair conformation. The crystal structure is stabilized by O-H?Cl, N-H?Cl, C-H?O, C-H?Cl and C-H?F hydrogen bonds and contacts.

1000-01-01 | S-EPMC3343971 | BioStudies

Crystal structure of levomepromazine maleate.

Project description:The asymmetric unit of the title salt, C19H25N2OS(+)·C4H3O4 (-) [systematic name: (S)-3-(2-meth-oxy-pheno-thia-zin-10-yl)-N,N,2-tri-methyl-propanaminium hydrogen maleate], comprises two (S)-levomepromazine cations and two hydrogen maleate anions. The conformations of the two cations are similar. The major difference relates to the orientation of the meth-oxy substituent at the pheno-thia-zine ring system. The crystal components form a three-dimensional supra-molecular network via N-H?O, C-H?O and C-H?? inter-actions. A comparison of the conformations of the levomepromazine cations with those of the neutral mol-ecule and similar protonated mol-ecules reveals significant conformational flexibility of the pheno-thia-zine ring system and the substituent at the pheno-thia-zine N atom.

1000-01-01 | S-EPMC4908531 | BioStudies

2-(5-Bromo-thio-phen-2-yl)-5-[5-(10-ethyl-phenothia-zin-3-yl)thio-phen-2-yl]-1,3,4-oxadiazole.

Project description:The mol-ecule of the title compound, C(24)H(16)BrN(3)OS(3), contains three approximately planar fragments, viz. an oxadiazole ring plus two adjacent thio-phene groups, and two phenothia-zine benzene rings, with largest deviations from the least-squares planes of 0.051?(3), 0.019?(4) and 0.014?(3)?Å, respectively. The phenothia-zine unit adopts a butterfly conformation, with a dihedral angle of 38.06?(15)° between the terminal benzene rings. The dihedral angle between the 2,5-bis-(thio-phen-2-yl)oxadiazole unit and the attached benzene ring is 15.35?(11)°. In the crystal, mol-ecules form stacks along the b-axis direction; neighboring mol-ecules within the stack are related by inversion centers, with shortest inter-centroid separations of 3.741?(2) and 3.767?(2)?Å.

1000-01-01 | S-EPMC3344512 | BioStudies

Crystal structures of two solvated 2-aryl-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-ones.

Project description:The synthesis and crystal structures of 2-(4-fluoro-phen-yl)-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-one toluene hemisolvate (1), C19H13FN2OS·0.5C7H8, and 2-(4-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-one iso-propanol 0.25-solvate 0.0625-hydrate (2), C19H13N3O3S·0.25C3H7O·0.0625H2O, are reported. Both are racemic mixtures (centrosymmetric crystal structures) of the individual com-pounds and incorporate solvent mol-ecules in their structures. Compound 2 has four thia-zine mol-ecules in the asymmetric unit. All the thia-zine rings in this study show an envelope pucker, with the C atom bearing the substituted phenyl ring displaced from the other atoms. The phenyl and aryl rings in each of the mol-ecules are roughly orthogonal to each other, with dihedral angles of about 75°. The extended structures of 1 and 2 are consolidated by C-H?O and C-H?N(?), as well as T-type (C-H??) inter-actions. Parallel aromatic ring inter-actions (?-? stacking) are observed only in 2.

2019-01-01 | S-EPMC6829726 | BioStudies

Crystal structures of three substituted 3-aryl-2-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-ones.

Project description:Three ring-substituted 3-aryl analogs of 2-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one, namely 3-(4-meth-oxy-phen-yl)-2-phenyl-4H-1,3-benzo-thia-zin-4-one, C21H17NO2S, (I), 2-phenyl-3-[4-(tri-fluoro-meth-yl)phen-yl]-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one toluene hemisolvate, C21H14F3NOS·0.5C7H8, (II), and 3-(3-bromo-phen-yl)-2-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one toluene hemisolvate, C20H14BrNOS·0.5C7H8, (III), were synthesized and their crystal structures determined. The hemisolvates differ in that in (II), the asymmetric unit comprises two molecules of the benzo-thia-zinone compound and a toluene solvent mol-ecule, whereas in (III), the unit comprises one benzo-thia-zinone mol-ecule and a half-occupancy toluene solvent mol-ecule. All crystals are of racemic mixtures of the chiral 2-C atom of the thia-zine moiety, which in all structures has a screw-boat puckering, with the puckering amplitude values within the range 0.575-0.603?Å. In all three structures, the benzene plane of the benzo-thia-zine system makes a dihedral angle in the range 78.60?(5) to 98.40?(5)° with the unsubstituted benzene plane and in the range 70.50?(1) to 121.00?(5)° with the substituted benzene plane. The CF3 substituent group in one of the mol-ecules of (II) shows positional disorder, with an occupancy ratio of 0.57?(3):0.43?(3). In the crystals of (I) and (II), weak inter-molecular C-H?O inter-actions are present, giving in (I), mol-ecules arranged in a plane parallel to (010), and in (II), chains along a. In addition, all three structures show weak C-H?? inter-actions involving various aromatic rings.

1000-01-01 | S-EPMC4971851 | BioStudies

Isomorphous diethyl 1-(4-chloro-benz-yl)-4-(4-chloro-phen-yl)-2,2-dioxo-3,4,6,7,8,8a-hexa-hydro-1H-pyrrolo-[2,1-c][1,4]thia-zine-1,3-di-carboxyl-ate and its 1-(4-methyl-benz-yl)-4-(4-methyl-phen-yl)-substituted analogue obeying the chloro-methyl exchange rule.

Project description:Accurate studies on the effect of substituents on the crystal packing are essential for understanding the inter-molecular inter-actions and thus paving the way to crystal structure prediction. The crystal structures of diethyl 1-(4-chloro-benz-yl)-4-(4-chloro-phen-yl)-2,2-dioxo-3,4,6,7,8,8a-hexa-hydro-1H-pyrrolo-[2,1-c][1,4]thiazine-1,3-di-carboxyl-ate, C26H29Cl2NO6S, (I), and its isomorphous pair diethyl 1-(4-methyl-benz-yl)-4-(4-methyl-phen-yl)-2,2-dioxo-3,4,6,7,8,8a-hexa-hydro-1H-pyrrolo-[2,1-c][1,4]thia-zine-1,3-di-carboxyl-ate, C28H35NO6S, (II), are described. The mol-ecular aggregation patterns appear to be strikingly similar despite changes in the substituents, with a Cl atom in (I) being replaced by a methyl group in (II). Inspite of the chemical modifications, the structures of (I) and (I) are isomorphous, isostructural and found to obey the chlorine-methyl exchange rule. Both the structures feature C-H?O hydrogen bonding. However, a distinguishing feature between (I) and (II) is observed in the conformation of the pyrrole rings where the twist occurs on different C-N bonds. Hirshfeld analysis of both structures is presented and discussed.

2018-01-01 | S-EPMC6127705 | BioStudies

Melitracenium chloride.

Project description:IN THE TITLE COMPOUND [SYSTEMATIC NAME: 3-(10,10-dimethyl-anthracen-9-yl-idene)-N,N,N-trimethyl-propanaminium chlor-ide], C(21)H(26)N(+)·Cl(-), the cyclo-hexane ring adopts a chair conformation. The dihedral angle between the terminal benzene rings is 40.43?(12)°. In the crystal, ions are linked through inter-molecular N-H?Cl and C-H?Cl hydrogen bonds, forming supra-molecular layers parallel to the bc plane.

1000-01-01 | S-EPMC3152036 | BioStudies

Spontaneous resolution and crystal structure of (2S)-2-(3-nitro-phen-yl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one; crystal structure of rac-2-(4-nitro-phen-yl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one.

Project description:The crystal structures of isomeric rac-2-(4-nitro-phen-yl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one (C16H14N2O3S) (1) and (2S)-2-(3-nitro-phen-yl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one (C16H14N2O3S) (2) are reported here. While 1 crystallizes in a centrosymmetric space group, the crystal of 2 chosen for data collection has mol-ecules only with (2S) chirality. This is the result of spontaneous resolution during crystallization, as the synthesis produces a racemic mixture. A crystal with (2R) mol-ecules was also found in the same crystallization vial (structure factors available). The six-membered thia-zine ring in both 1 and 2 displays an envelope conformation with the S atom forming the flap. The aryl rings in both structures adopt an approximate V shape with angles between their planes of 46.97?(14)° in 1 and 58.37?(10)° in 2. In both structures, the mol-ecules form layers in the ab plane. Within such a layer in 1, one of the O atoms of the nitro-phenyl group accepts a C-H?O hydrogen bond from the CH group at position 5 of the thia-zine ring of a mol-ecule of opposite chirality, forming chains along the a-axis direction. Each of the thia-zine rings also participate in C-H?O bonds with the same carbon atom as above, resulting in chains along the b-axis direction, albeit of monochiral type. Adjacent layers are consolidated along the c-axis direction by pairs of parallel hydrogen bonds (C-H?O type) between the nitro-phenyl groups of enanti-omers. In 2, the two C-H?O hydrogen bonds contribute to chain formation along the b-axis direction. Weak edge-to-face inter-actions between the aryl groups of neighbouring mol-ecules in 1, and C-H?? inter-actions between a thia-zine ring CH group and a phenyl group of a neighboring mol-ecule in 2 are also observed.

1000-01-01 | S-EPMC5946966 | BioStudies

1-(10H-phenothia-zin-10-yl)ethanone.

Project description:In the title compound, C14H11NOS, the phenothia-zine unit has a butterfly conformation and the central six-membered ring has a boat form. The fold angle between the benzene rings is 46.39?(7)°, which is larger than found in similar compounds, probably as a result of steric repulsion between the phenothia-zine fragment and the acetyl group.

1000-01-01 | S-EPMC3588965 | BioStudies

Crystal structures of the polymer precursors 3-(2,5-dimeth-oxy-3,4,6-tri-methyl-phen-yl)propyl methacrylate and 3-(2,4,5-trimethyl-3,6-dioxo-cyclo-hexa-1,4-dien-yl)propyl methacrylate.

Project description:The closely related title compounds, 3-(2,5-dimeth-oxy-3,4,6-tri-methyl-phen-yl)propyl methacrylate, C18H26O4 (I), and 3-(2,4,5-trimethyl-3,6-dioxo-cyclo-hexa-1,4-dien-yl)propyl methacrylate, C16H20O4 (II), are monomers suitable for the preparation of redox polymers. They consist of a propyl-methacrylate group and three methyl substituents on di-meth-oxy-benzene and quinone cores, respectively. Both crystal structures feature weak C-H?O hydrogen bonds and C-H??(ring) contacts between methyl groups and the six-membered rings.

2017-01-01 | S-EPMC5418778 | BioStudies

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