Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Chloro-benzoyl-meth-yl)-2H-1,4-benzothia-zin-3(4H)-one.

ABSTRACT: The six-membered heterocyclic ring in the title compound, C(16)H(12)ClNO(2)S, exists in a conformation intermediate between twist-boat and chair. A one-dimensional chain structure is formed as a result of inter-molecular N-H⋯O and C-H⋯O hydrogen bonds via crystallographic inversion symmetry and translation along the a axis.

SUBMITTER: Zhang P

PROVIDER: S-EPMC2960954 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

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.

| S-EPMC3007413 | biostudies-literature

4-(1H-Benzimidazol-2-ylmeth-yl)-2H-1,4-benzothia-zin-3(4H)-one.

Project description:In the title compound, C(16)H(13)N(3)OS, the thio-morpholine ring exists in a screw boat conformation. The angle between the benzimidazole ring system and the benzene ring fused to the thia-zine ring is 67.22?(6)°. In the crystal, mol-ecules form infinite chains along the a axis via inter-molecular N-H?N inter-actions. C-H?? inter-actions also contribute to the stability of the crystal structure.

| S-EPMC2979569 | biostudies-literature

4-[(1-Benzyl-1,2,3-triazol-5-yl)meth-yl]-2H-1,4-benzo-thia-zin-3(4H)-one.

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).

| S-EPMC3998426 | biostudies-literature

4-(Prop-2-yn-yl)-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:In the title compound, C11H9NOS, the six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw-boat conformation. The benzene ring makes a dihedral angle of 79.4?(1)° with the mean plane through the prop-2-ynyl chain and the ring N atom. In the crystal, mol-ecules are linked by C-H?O inter-actions of the acetyl-enic C-H group towards the carbonyl O atom of a neighbouring mol-ecule, forming zigzag chains running along the b-axis direction.

| S-EPMC4050998 | biostudies-literature

3-[(3-Benzoyl-4-hy-droxy-1,1-dioxo-2H-1?,2-benzothia-zin-2-yl)meth-yl]benzo-nitrile.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(23)H(17)N(2)O(4)S, with significant differences in their conformations, e.g. the benzene rings of the benzothia-zine and benzonitrile units are inclined at 28.19?(10) and 17.89?(7)° in the two mol-ecules, with the centroids of the rings separated by 3.975?(2) and 3.637?(2)?Å, respectively. Moreover, the N-C-C-C torsion angles involving the benzoyl group are 14.3?(5) and 8.2?(5)° in the two mol-ecules, showing different degrees of rotation of this group. In both mol-ecules, the heterocyclic thia-zine rings adopt half-chair conformations, with the S and N atoms displaced by 0.427?(6) and 0.365?(6)?Å, respectively, in one mol-ecule and by 0.356?(6) and 0.432?(6)?Å, respectively, in the other, on opposite sides of the mean planes formed by the remaining ring atoms. The crystal structure is stabilized by inter-molecular C-H?O hydrogen bonds and further consolidated by intra-molecular O-H?O hydrogen bonds.

| S-EPMC3254442 | biostudies-literature

2-(3-Oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetohydrazide.

Project description:In the title compound, C(10)H(11)N(3)O(2)S, the thia-zine ring exists in a conformation inter-mediate between twist-boat and half-chair. The dihedral angle between the mean plane of the thia-zine ring and the hydrazide group is 89.45?(13)°. In the crystal, N-H?O hydrogen bonds link the mol-ecules into (100) sheets and weak C-H?O inter-actions further consolidate the packing.

| S-EPMC3008126 | biostudies-literature

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-yl]-2H-1,4-benzo-thia-zin-3(4H)-one.

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.

| S-EPMC3998319 | biostudies-other

Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetate.

Project description:In the crystal structure of the title compound, C(11)H(11)NO(3)S, the mol-ecules are linked by inter-molecular C-H⋯O hydrogen-bond inter-actions. The heterocyclic thia-zine ring adopts a conformation inter-mediate between twist and boat.

| S-EPMC3051955 | biostudies-literature

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-1-(4-meth-oxy-phen-yl)ethanone.

Project description:In the title mol-ecule, C(20)H(19)N(3)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.492?(6) and 0.199?(6)?Å, respectively, on opposite sides from the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 9.4?(2)° with respect to the benzene ring, which lies almost perpendicular to the pyrazole ring, with a dihedral between the two planes of 78.07?(9)°. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds.

| S-EPMC3275213 | biostudies-literature

7-Chloro-4-phenethyl-2H-1,4-benzoxazin-3(4H)-one.

Project description:In the crystal structure of title compound, C(16)H(14)ClNO(2), the dihedral angle between the aromatic rings is 4.2?(2)°.

| S-EPMC2968783 | biostudies-literature