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10-(Prop-1-yn-1-yl)-10H-phenothia-zine.

ABSTRACT: In the title compound, C(15)H(11)NS, the asymmetric unit comprises one half-mol-ecule; a mirror plane passes through the S atom, the ynamine fragment, the methyl C atom and one methyl H atom. The phenothia-zine moiety has a butterfly conformation and the central six-membered ring has a boat conformation. The dihedral angle between the benzene rings is 149.40?(4)°. The crystal structure is stabilized by van der Waals inter-actions.

SUBMITTER: Umezono S

PROVIDER: S-EPMC3435820 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

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10-(Prop-1-yn-1-yl)-10H-phenothia-zine.

Umezono Satoru S Okuno Tsunehisa T

Acta crystallographica. Section E, Structure reports online 20120825 Pt 9

In the title compound, C(15)H(11)NS, the asymmetric unit comprises one half-mol-ecule; a mirror plane passes through the S atom, the ynamine fragment, the methyl C atom and one methyl H atom. The phenothia-zine moiety has a butterfly conformation and the central six-membered ring has a boat conformation. The dihedral angle between the benzene rings is 149.40 (4)°. The crystal structure is stabilized by van der Waals inter-actions. ...[more]

PMID: 22969666

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10-(Prop-2-yn-yl)-10H-phenothia-zine.

Project description:In the mol-ecule of the title compound, C(15)H(11)NS, the butterfly angle between the two planes defined by the two wings of the phenothia-zine unit is 33.5?(8)°. The dihedral angles between the two benzene rings and the propynyl group are 85?(4) and 63?(4)°.

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10-(Prop-2-yn-1-yl)-2,7-diaza-phenothia-zine.

Project description:In the title mol-ecule [systematic name: 10-(prop-2-yn-1-yl)dipyrido[3,4-b:3',4'-e][1,4]thia-zine], C(13)H(9)N(3)S, the dihedral angle between the two pyridine rings is 146.33?(7)° and the angle between two halves of the thia-zine ring is 138.84?(8)°, resulting in a butterfly shape for the tricyclic system. The central thia-zine ring adopts a boat conformation, with the 2-propynyl substituent at the thia-zine N atom located in a pseudo-equatorial position and oriented to the concave side of the diaza-phenothia-zine system. In the crystal, mol-ecules are arranged via ?-? inter-actions between the pyridine rings [centroid-centroid distances = 3.838?(1) and 3.845?(1)?Å] into stacks extending along [001]. There are C-H?C and C-H?N inter-actions between mol-ecules of neighbouring stacks.

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Project description:In the title compound, C(14)H(11)NO(2)S, the sulfoxide O atom is disordered over two sites with occupancies of 0.886?(4) and 0.114?(4), reflecting a partial inversion of the lone pair at the tetra-hedral S-atom site. In the crystal, a supra-molecular arrangement arises from weak inter-molecular C-H?O hydrogen bonds. ?-? contacts between the aromatic rings of symmetry-related mol-ecules [centroid-centroid distances = 3.7547?(15) and 3.9577?(15)?Å] in parallel accumulation further stabilize the crystal structure.

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Project description:In the title compound, C(19)H(15)NOS, the butterfly angle between the mean planes defined by the S, N and phenyl C atoms of the two wings of the phenothiazine unit is 23.4?(1)°. In the crystal, a supra-molecular two-dimensional arrangement arises from weak inter-molecular C-H?O inter-actions.

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10-Hexyl-10H-phenothia-zine-3-carbaldehyde.

Project description:The asymmetric unit of the title compound, C(19)H(21)NOS, contains two mol-ecules, which form dimers via pairs of weak C-H?O hydrogen bonds.

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10-Ethyl-10H-phenothia-zine-3-carbaldehyde.

Project description:In the title mol-ecule, C(15)H(13)NOS, the two benzene rings of the tricyclic fused-ring system are inclined at 21.1 (1)°. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into chains along [001]. The crystal packing also exhibits π-π inter-actions with a distance of 3.801 (5) Å between the centroids of the benzene rings of neighbouring mol-ecules.

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10-Ethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-10H-phenothia-zine.

Project description:In the title compound, C(17)H(15)N(3)OS, the phenothia-zine ring system is slightly bent, with a dihedral angle of 13.68?(7)° between the benzene rings. The dihedral angle between the oxadiazole ring and the adjacent benzene ring is 7.72?(7)°. In the crystal, a ?-? inter-action with a centroid-centroid distance of 3.752?(2)?Å is observed between the benzene rings of neighbouring mol-ecules.

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10-(6-Hy-droxy-hexa-2,4-diyn-1-yl)-10H-phenothia-zine 5-oxide.

Project description:The title compound, C(18)H(13)NO(2)S, has two independent mol-ecules (A and B) with similar conformations in the asymmetric unit. Both phenothia-zine moieties have a butterfly structure [dihedral angles between benzene rings = 155.17 (7) and 161.71 (7)°, respectively], and the central six-membered rings have a boat form. In the crystal, the A and B mol-ecules stack alternately along the b axis. The A and B mol-ecules are linked by O-H⋯O=S hydrogen bonds, forming zigzag chains along [10-1].

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10H-Phenothia-zine 5-oxide.

Project description:In the title compound, C(12)H(9)NOS, the sulfoxide O atom is disordered over two sites with occupancies of 0.907?(4) and 0.093?(4). The dihedral angle betweeen the two aromatic rings is 18.40?(14)°. Different types of supramolecular interactions including inter-molecular N-H?O hydrogen bonds and ?-? contacts [centroid-centroid distances = 3.9096?(16) and 4.1423?(16)?Å] between the aromatic rings of symmetry-related mol-ecules are observed in the crystal structure.

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The cocrystal 10-(2-methyl-4-phenyl-1H-inden-6-yl)-10H-phenothia-zine-10-(2-methyl-7-phenyl-1H-inden-5-yl)-10H-phenothia-zine (0.54/0.46).

Project description:The title compound, 0.535C(28)H(21)NS.0.465C(28)H(21)NS, was synthesized by palladium-catalysed amination. The structure is composed of two isomeric mol-ecules, viz. 10-(2-methyl-4-phenyl-1H-inden-6-yl)-10H-phenothia-zine, and 10-(2-methyl-7-phenyl-1H-inden-5-yl)-10H-phenothia-zine, in the refined ratio 0.535?(12):0.465?(12). The isomers differ by the localization of the double bond in the cyclo-penta-diene ring. There are two sites in the structure that are occupied by the isomers. The respective isomers are occupationally disordered in each site, the refined proportions being 0.640?(6):0.360?(6) and 0.43?(1):0.57?(1). Moreover, each isomeric mol-ecule is chiral; due to the crystallographic centres of symmetry, the mol-ecules are also present in enanti-omeric pairs. The crystal structure is stabilized by weak ?-? [C?C = 3.389?(2)?Å] inter-actions.

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