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3-(2-Amino-1,3-thia-zol-4-yl)-6-chloro-2H-chromen-2-one.

ABSTRACT: The title compound, C(12)H(7)ClN(2)O(2)S, crystallizes with two mol-ecules in the asymmetric unit. The mol-ecular conformation is roughly planar for both these mol-ecules with maximum deviations of 0.177 (3) and 0.076 (4) Å from their respective mean planes. In the crystal, strong N-H⋯N and weak but highly directional C-H⋯O hydrogen bonds provide the links between the mol-ecules. The structure is further stabilised by aromatic π-π stacking inter-actions with centroid-centroid distances in the range 3.650 (3)-3.960 (3) Å.

SUBMITTER: Chopra D

PROVIDER: S-EPMC2971916 | biostudies-literature |

REPOSITORIES: biostudies-literature

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3-(2-Methyl-amino-1,3-thia-zol-4-yl)-2H-chromen-2-one.

Project description:In the title compound, C(13)H(10)N(2)O(2)S, the essentially planar 2H-chromene ring system [maximum deviation = 0.0297?(13)?Å] and the thia-zole ring [maximum deviation = 0.0062?(11)?Å] form a dihedral angle of 3.47?(5)°. In the crystal, N-H?N and C-H?O hydrogen bonds link the mol-ecules into two-dimensional networks parallel to the bc plane. C-H?? and ?-? [centroid-centroid separation = 3.6796?(8)?Å] inter-actions further stabilize the crystal structure.

| S-EPMC3414335 | biostudies-literature

3-(2-Amino-1,3-thia-zol-4-yl)-6-bromo-2H-chromen-2-one.

Project description:The mol-ecule of the title compound, C(12)H(7)BrN(2)O(2)S, is essentially planar with a maximum deviation of 0.234?(3)?Å from the mean plane through all non-H atoms. The dihedral angle between the coumarin ring plane and that of the five-membered thia-zole ring is 12.9?(1)°. In the crystal, strong N-H?O, N-H?N and weak but highly directional C-H?O hydrogen bonds provide the links between the mol-ecules. In addition, C-H?? and ?-? inter-actions [centroid-centroid distances = 3.950?(3)-4.024?(3)?Å] provide additional stability to the inter-layer regions in the lattice.

| S-EPMC2971769 | biostudies-literature

3-{2-[2-(2-Fluoro-benzyl-idene)hydrazin-yl]-1,3-thia-zol-4-yl}-2H-chromen-2-one.

Project description:In the title compound, C(19)H(12)FN(3)O(2)S, the chromene ring system and the thia-zole ring are approximately planar [maximum deviations of 0.023?(3)?Å and 0.004?(2)?Å, respectively]. The chromene ring system is inclined at angles of 4.78?(10) and 26.51?(10)° with respect to the thia-zole and benzene rings, respectively, while the thia-zole ring makes a dihedral angle of 23.07?(12)° with the benzene ring. The mol-ecular structure is stabilized by an intra-molecular C-H?O hydrogen bond, which generates an S(6) ring motif. The crystal packing is consolidated by inter-molecular N-H?O hydrogen bonds, which link the mol-ecules into chains parallel to [100], and by C-H?? and ?-? [centroid-centroid distance = 3.4954?(15)?Å] stacking inter-actions.

| S-EPMC2979535 | biostudies-literature

(E)-6-Bromo-3-{2-[2-(4-chloro-benzyl-idene)hydrazin-yl]thia-zol-5-yl}-2H-chromen-2-one.

Project description:In the title compound, C(19)H(11)N(3)O(2)SClBr, the chromene ring system and the thia-zole ring are each approximately planar, with maximum deviations of 0.033 (3) Å and 0.006 (3) Å, respectively. The mol-ecule adopts an E configuration about the central C=N double bond. The central thia-zole ring makes dihedral angles of 9.06 (14)° and 12.07 (11)° with the chloro-substituted phenyl ring and the chromene ring, respectively. The mol-ecular structure features a short C-H⋯O contact, which generates an S(6) ring motif. The crystal structure is stabilized by inter-molecular N-H⋯O hydrogen bonds, which link the mol-ecules into chains along the b axis. π-π stacking inter-actions [centroid-centroid distance = 3.4813 (15) Å] are also present.

| S-EPMC3099884 | biostudies-literature

{3-[(2-Chloro-1,3-thia-zol-4-yl)meth-yl]-1,3-thia-zolidin-2-yl-idene-amino}-formonitrile.

Project description:In the title compound, C(8)H(7)ClN(4)S(2), the dihedral angle between the thia-zolidine ring (r.m.s. deviation = 0.028 Å) and the thia-zole ring (r.m.s. deviation = 0.004 Å) is 74.74 (6)°. The formonitrile group is almost coplanar with the attached ring [C-N-C-N torsion angle = 167 (2)°.

| S-EPMC2983363 | biostudies-literature

3-{2-[2-(3-Hy-droxy-benzyl-idene)hydrazin-1-yl]-1,3-thia-zol-4-yl}-2H-chromen-2-one hemihydrate.

Project description:In the title compound, C(19)H(13)N(3)O(3)S·0.5H(2)O, both organic mol-ecules (A and B) exist in E configurations with respect to the acyclic C=N bond and have similar overall conformations. In mol-ecule A, the essentially planar thia-zole ring [maximum deviation = 0.010?(2)?Å] is inclined at inter-planar angles of 11.44?(10) and 32.50?(12)°, with the 2H-chromene ring system and the benzene ring, respectively. The equivalent values for mol-ecule B are 0.002?(2)?Å, 7.71?(9) and 12.51?(12)°. In the crystal structure, neighbouring mol-ecules are inter-connected into infinite layers lying parallel to (010) by O-H?O, O-H?N, N-H?O and C-H?O hydrogen bonds. Further stabilization of the crystal structure is provided by weak inter-molecular C-H?? and ?-? [centroid-centroid distance = 3.6380?(19)?Å] inter-actions.

| S-EPMC2979574 | biostudies-literature

3-{2-[2-(Diphenyl-methyl-ene)hydrazin-yl]thia-zol-4-yl}-2H-chromen-2-one.

Project description:In the title compound, C(25)H(17)N(3)O(2)S, the coumarin ring system is essentially planar with a maximum deviation of 0.019 (2) Å. A weak intra-molecular C-H⋯O hydrogen bond stabilizes the mol-ecular structure, so that the coumarin plane is approximately coplanar with the thia-zole ring, making a dihedral angle of 2.5 (10)°. The two phenyl rings are nearly perpendicular to each other, with a dihedral angle of 81.44 (12)°. In the crystal structure, the mol-ecules are linked into an infinite chain along the b axis by inter-molecular C-H⋯O hydrogen bonds. Weak C-H⋯π inter-actions are observed between the chains.

| S-EPMC3007000 | biostudies-literature

(E)-3-(2-{2-[1-(3-Hy-droxy-phen-yl)ethyl-idene]hydrazin-yl}-1,3-thia-zol-4-yl)-2H-chromen-2-one.

Project description:In the title compound, C(20)H(15)N(3)O(3)S, the thia-zole ring is approximately planar, with a maximum deviation of 0.003?(1)?Å, and makes dihedral angles of 7.44?(6) and 1.88?(6)° with the hy-droxy-substituted phenyl ring and the pyran ring, respectively. The hydroxyl group is disordered over two sets of sites, with an occupancy ratio of 0.567?(3):0.433?(3). In the crystal, the major disorder component mol-ecules are connected via bifurcated (three-centre) O-H?O and C-H?O hydrogen bonds, generating R(1) (2)(6) motifs and resulting in supra-molecular chains along the a axis. In the minor occupancy component, however, mol-ecules are connected via C-H?O hydrogen bonds, forming supra-molecular chains along the b axis. Furthermore, the crystal structure is stabilized by ?-? inter-actions between the thia-zole rings [centroid-centroid distance = 3.5476?(7)?Å].

| S-EPMC3089171 | biostudies-literature

(E)-6-Bromo-3-{2-[2-(2-meth-oxy-benzyl-idene)hydrazin-yl]-1,3-thia-zol-4-yl}-2H-chromen-2-one.

Project description:In the title compound, C(20)H(14)BrN(3)O(3)S, the mol-ecule adopts an E configuration about the central C=N double bond. The chromene ring system and the thia-zole ring are approximately planar [maximum deviations = 0.029?(3) and 0.007?(3)?Å, respectively]. The chromene ring system is inclined at angles of 7.37?(12) and 13.90?(13)° with respect to the thia-zole and benzene rings, respectively, while the thia-zole ring makes a dihedral angle of 12.58?(15)° with the benzene ring. In the crystal, mol-ecules are connected by N-H?O hydrogen bonds, forming C(8) supra-molecular chains along the c axis.

| S-EPMC3152023 | biostudies-literature

Crystal structure of (Z)-3-{3-(4-chloro-phen-yl)-2-[(4-chloro-phen-yl)imino]-2,3-di-hydro-thia-zol-4-yl}-2H-chromen-2-one.

Project description:In the title compound, C24H14Cl2N2O2S, the 2H-chromene ring system is approximately planar, with a maximum deviation of 0.025 (2) Å. The thia-zole ring is almost planar, with an r.m.s. deviation of 0.0022 Å, and makes a dihedral angle of 58.52 (7)° with the chromene ring system. The chromene ring system is inclined at angles of 58.3 (1) and 55.39 (9)° with respect to the two chloro-phenyl rings. The two chloro-phenyl rings show significant deviation from coplanarity, with a dihedral angle between them of 47.69 (8)°. The crystal structure features C-H⋯Cl inter-actions extending in (100) and propagating along the a-axis direction and weak π-π inter-actions [centroid-centroid separation = 3.867 (2) Å].

| S-EPMC4257461 | biostudies-literature

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