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Crystal structure of (Z)-2-benzyl-idene-4-methyl-2H-benzo[b][1,4]thia-zin-3(4H)-one.

ABSTRACT: In the title compound, C16H13NOS, the 1,4-thia-zine ring displays a screw-boat conformation. The conformation about the ethene bond [1.344?(2)?Å] is Z. The plane of the fused benzene ring makes a dihedral angle of 58.95?(9)° with the pendent phenyl ring, indicating a twisted conformation in the mol-ecule. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds, forming inversion dimers.

SUBMITTER: Ellouz M

PROVIDER: S-EPMC4645059 | biostudies-literature | 2015 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of (Z)-2-benzyl-idene-4-methyl-2H-benzo[b][1,4]thia-zin-3(4H)-one.

Ellouz Mohamed M Sebbar Nada Kheira NK Essassi El Mokhtar el M Saadi Mohamed M El Ammari Lahcen L

Acta crystallographica. Section E, Crystallographic communications 20151017 Pt 11

In the title compound, C16H13NOS, the 1,4-thia-zine ring displays a screw-boat conformation. The conformation about the ethene bond [1.344 (2) Å] is Z. The plane of the fused benzene ring makes a dihedral angle of 58.95 (9)° with the pendent phenyl ring, indicating a twisted conformation in the mol-ecule. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers. ...[more]

PMID: 26594566

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Crystal structure of 4-benzyl-2H-benzo[b][1,4]thia-zin-3(4H)-one.

Project description:In the title compound, C15H13NOS, the thia-zine ring adopts a twisted boat conformation and the dihedral angle between the aromatic rings is 86.54 (4)°. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, resulting in chains along [010].

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(2Z)-2-Benzyl-idene-4-(prop-2-yn-1-yl)-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:The mol-ecule of the title compound, C18H13NOS, is build up from two fused six-membered rings, with the heterocyclic component linked to a benzyl-idene group and to a prop-2-yn-1-yl chain. The six-membered heterocycle adopts a distorted screw-boat conformation. The prop-2-yn-1-yl chain is almost perpendicular to the mean plane through benzo-thia-zine as indicated by the C-N-C-C torsion angle of 86.5 (2)°. The dihedral angle between the benzene rings is 47.53 (12)°. There are no specific inter-molecular inter-actions in the crystal packing.

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Project description:The asymmetric unit of the title compound, C18H16N4OS, contains two independent mol-ecules of similar conformation, the most relevant difference being the dihedral angle formed by the benzene rings [57.8 (2) and 52.7 (2)°]. The six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw-boat conformation in both mol-ecules. The plane through the triazole ring is nearly perpendicular to those through the fused and terminal benzene rings [dihedral angles of 74.2 (2) and 83.2 (2)° in one mol-ecule, and 77.8 (2) and 82.9 (2)° in the other]. In the crystal, mol-ecules are linked by C-H⋯N and C-H⋯O hydrogen bonds into chains parallel to the a-axis direction. The crystal used was a non-merohedral twin, the refined ratio of twin components being 0.85 (10):15 (10).

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Project description:In the title compound, C19H19NOS, the six-membered hetero-cyclic ring of the benzo-thia-zine fragment exhibits a screw boat conformation. The plane of the fused benzene ring makes a dihedral angle of 72.38?(12)° with that of the terminal phenyl ring, and is nearly perpendicular to the mean plane formed by the atoms through the n-butyl chain, as indicated by the dihedral angle of 88.1?(2)°. In the crystal, mol-ecules are linked by C-H?O inter-actions to form supra-molecular chains along [110].

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Project description:In the title compound, C18H16N4OS, the six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw-boat conformation. The dihedral angles between the plane through the triazole ring and those through the fused and terminal benzene rings are 76.68 (11) and 71.0 (1)°, respectively; the benzene rings are nearly perpendicular [dihedral angle = 79.6 (1)°]. In the crystal, mol-ecules are linked by C-H⋯N and C-H⋯O inter-actions, forming a three-dimensional network.

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Crystal structure of (E)-2-benzyl-idene-4-[(3-phenyl-4,5-di-hydro-isoxazol-5-yl)meth-yl]-2H-benzo[b][1,4]thia-zin-3(4H)-one.

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Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of (2Z)-4-benzyl-2-(2,4-di-chloro-benzyl-idene)-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:The title compound, C22H15Cl2NOS, contains 1,4-benzo-thia-zine and 2,4-di--chloro-benzyl-idene units, where the di-hydro-thia-zine ring adopts a screw-boat conformation. In the crystal, inter-molecular C-HBnz?OThz (Bnz = benzene and Thz = thia-zine) hydrogen bonds form corrugated chains extending along the b-axis direction which are connected into layers parallel to the bc plane by inter-molecular C-HMethy?SThz (Methy = methyl-ene) hydrogen bonds, en-closing R 4 4(22) ring motifs. Offset ?-stacking inter-actions between 2,4-di--chloro-phenyl rings [centroid-centroid = 3.7701?(8)?Å] and ?-inter-actions which are associated by C-HBnz??(ring) and C-HDchlphy??(ring) (Dchlphy = 2,4-di-chloro-phen-yl) inter-actions may be effective in the stabilization of the crystal structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?H (29.1%), H?C/C?H (27.5%), H?Cl/Cl?H (20.6%) and O?H/H?O (7.0%) inter-actions. Hydrogen-bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. Computational chemistry indicates that in the crystal, the C-HBnz?OThz and C-HMethy?SThz hydrogen-bond energies are 55.0 and 27.1?kJ?mol-1, respectively. Density functional theory (DFT) optimized structures at the B3LYP/6-311G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.

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2-(3-Oxo-3,4-dihydro-2H-1,4-benzo-thia-zin-4-yl)acetic acid monohydrate.

Project description:In the title compound, C(10)H(9)NO(3)S·H(2)O, the thio-morpholine ring exists in a conformation inter-mediate between twist-boat and half-chair. An inter-molecular O-H?O hydrogen bond links the acid and water mol-ecules together. In the crystal packing, inter-molecular O-H?O and C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network.

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2-Benzoyl-2H-1,4-benzothia-zin-3(4H)-one.

Project description:In the title compound, C(15)H(11)NO(2)S, the dihedral angle between the aromatic rings is 80.35?(7)°. The heterocyclic six-membered ring is not planar: the puckering parameters of this ring are Q = 0.5308?(15)?Å, ? = 63.11?(18) and ? = 23.5?(2)°. The mol-ecules are linked into inversion dimers with R(2) (2)(8) ring motifs by pairs of N-H?O hydrogen bonds. The dimers are inter-linked into polymeric sheets extending parallel to the bc plane by C-H?O hydrogen bonds, generating R(2) (1)(7) ring motifs. ?-? inter-actions occur between the benzoyl phenyl rings with centroid-centroid separations of 3.9187?(15)?Å.

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